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

C21H26ClN4O3+ — CID 7496507

IUPAC2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)[NH+]2CCCC2)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)/p+1/t20-/m1/s1
InChIKeyAOEWGSNZUZZNDK-HXUWFJFHSA-O
MW417.92 g/mol
LogP2.46
Rot. Bonds7

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

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide (PubChem CID 7496507) has the molecular formula C21H26ClN4O3+ and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
PubChem CID7496507
Molecular FormulaC21H26ClN4O3+
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)[NH+]2CCCC2)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)/p+1/t20-/m1/s1
InChIKeyAOEWGSNZUZZNDK-HXUWFJFHSA-O
XLogP2.46
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7496217
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 7496508
[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496069
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
CID 7496380
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
CID 43956078
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496286
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 40943129
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
CID 7496469
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide (CID 7496507) is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide is CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)[NH+]2CCCC2)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide?
The InChIKey is AOEWGSNZUZZNDK-HXUWFJFHSA-O. 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)/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]-4-nitrobenzamide?
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide has a molecular weight of 417.92 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-4-nitrobenzamide is sourced from PubChem (CID 7496507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).