2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide

C21H27ClN3O+ — CID 7496217

IUPAC2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26ClN3O/c1-24(2)17-11-9-16(10-12-17)20(25-13-5-6-14-25)15-23-21(26)18-7-3-4-8-19(18)22/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,23,26)/p+1/t20-/m1/s1
InChIKeyIWFBVGPFJPPTNO-HXUWFJFHSA-O
MW372.92 g/mol
LogP2.56
Rot. Bonds6

About 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide (PubChem CID 7496217) has the molecular formula C21H27ClN3O+ and a molecular weight of 372.92 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
PubChem CID7496217
Molecular FormulaC21H27ClN3O+
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26ClN3O/c1-24(2)17-11-9-16(10-12-17)20(25-13-5-6-14-25)15-23-21(26)18-7-3-4-8-19(18)22/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,23,26)/p+1/t20-/m1/s1
InChIKeyIWFBVGPFJPPTNO-HXUWFJFHSA-O
XLogP2.56
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
CID 7496380
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
CID 7496507
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide
CID 7496865
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]furan-2-carboxamide
CID 7496461
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496443
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
CID 7496469
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496527
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide (CID 7496217) is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide is CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The InChIKey is IWFBVGPFJPPTNO-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H26ClN3O/c1-24(2)17-11-9-16(10-12-17)20(25-13-5-6-14-25)15-23-21(26)18-7-3-4-8-19(18)22/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,23,26)/p+1/t20-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide has a molecular weight of 372.92 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide is sourced from PubChem (CID 7496217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).