2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide

C21H26ClN2O2+ — CID 2494641

IUPAC2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
SMILESCOc1ccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-26-19-10-6-17(7-11-19)20(24-12-2-3-13-24)15-23-21(25)14-16-4-8-18(22)9-5-16/h4-11,20H,2-3,12-15H2,1H3,(H,23,25)/p+1/t20-/m1/s1
InChIKeyLFSGPAYFZBTLNW-HXUWFJFHSA-O
MW373.90 g/mol
LogP2.43
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide

2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide (PubChem CID 2494641) has the molecular formula C21H26ClN2O2+ and a molecular weight of 373.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
PubChem CID2494641
Molecular FormulaC21H26ClN2O2+
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC Name2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
SMILESCOc1ccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-26-19-10-6-17(7-11-19)20(24-12-2-3-13-24)15-23-21(25)14-16-4-8-18(22)9-5-16/h4-11,20H,2-3,12-15H2,1H3,(H,23,25)/p+1/t20-/m1/s1
InChIKeyLFSGPAYFZBTLNW-HXUWFJFHSA-O
XLogP2.43
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40897308
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 7594382
3-(1H-indol-3-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide
CID 7872799
2-(3,4-dimethoxyphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 7496484
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9269367
1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8788344
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
N-(2,3-dihydroxypropyl)-2-(4-methoxyphenyl)acetamide
CID 66177096
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7930117
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
CID 7496469
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 110285268
N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 110440126

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide (CID 2494641) is 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide is COc1ccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)[NH+]2CCCC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The InChIKey is LFSGPAYFZBTLNW-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H25ClN2O2/c1-26-19-10-6-17(7-11-19)20(24-12-2-3-13-24)15-23-21(25)14-16-4-8-18(22)9-5-16/h4-11,20H,2-3,12-15H2,1H3,(H,23,25)/p+1/t20-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide has a molecular weight of 373.90 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide is sourced from PubChem (CID 2494641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).