(2R)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-2-phenylacetamide

Update Time: 2025-04-25 17:03:18

	Common Name	(2R)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-2-phenylacetamide	English Name	(2R)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-2-phenylacetamide
	CAS NO.	N/A	Molecular Weight	405.9
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₁H₃₀ClN₄O₂+	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(2R)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-2-phenylacetamide

Molecular Formula	C21H30ClN4O2+
Molecular Weight	405.9
Exact Mass	405.2057289
LogP	2.70
Standard SMILES	CC[NH+]1CCCC1CN(Cc1nn(C)cc1Cl)C(=O)C(OC)c1ccccc1
Canonical SMILES	CC[NH+]1CCCC1CN(CC2=NN(C=C2Cl)C)C(=O)C(C3=CC=CC=C3)OC
Isomeric SMILES	CC[NH+]1CCC[C@H]1CN(CC2=NN(C=C2Cl)C)C(=O)[C@@H](C3=CC=CC=C3)OC
Standard InChI Identifier	InChI=1S/C21H29ClN4O2/c1-4-25-12-8-11-17(25)13-26(15-19-18(22)14-24(2)23-19)21(27)20(28-3)16-9-6-5-7-10-16/h5-7,9-10,14,17,20H,4,8,11-13,15H2,1-3H3/p+1/t17-,20+/m0/s1
Standard InChI Key	IUSOTEOSBCWWRM-FXAWDEMLSA-O
Compound Complexity	503.00
computational chemistry	Hydrogen Bond Acceptor Count：3 Hydrogen Bond Donor Count：1 Rotatable Bond Count：8 Heavy Atom Count：28 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：405.2057289