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

C21H25ClN4O3 — CID 7496508

IUPAC2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)N2CCCC2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-24(2)16-7-5-15(6-8-16)20(25-11-3-4-12-25)14-23-21(27)18-10-9-17(26(28)29)13-19(18)22/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyAOEWGSNZUZZNDK-HXUWFJFHSA-N
MW416.91 g/mol
LogP3.88
Rot. Bonds7

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

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide (PubChem CID 7496508) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
PubChem CID7496508
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)N2CCCC2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-24(2)16-7-5-15(6-8-16)20(25-11-3-4-12-25)14-23-21(27)18-10-9-17(26(28)29)13-19(18)22/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyAOEWGSNZUZZNDK-HXUWFJFHSA-N
XLogP3.88
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
CID 43956078
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
CID 7496507
[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496069
2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006523
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 7639608
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 18583613
2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 60622919
2,4-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 43956151
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
CID 7497193
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 7496456

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide (CID 7496508) is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide is CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)N2CCCC2)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide?
The InChIKey is AOEWGSNZUZZNDK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-24(2)16-7-5-15(6-8-16)20(25-11-3-4-12-25)14-23-21(27)18-10-9-17(26(28)29)13-19(18)22/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,23,27)/t20-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide?
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide has a molecular weight of 416.91 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide is sourced from PubChem (CID 7496508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).