4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide

C20H23ClN3O4+ — CID 7930123

IUPAC4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H22ClN3O4/c1-28-16-7-4-14(5-8-16)19(23-10-2-3-11-23)13-22-20(25)15-6-9-17(21)18(12-15)24(26)27/h4-9,12,19H,2-3,10-11,13H2,1H3,(H,22,25)/p+1/t19-/m1/s1
InChIKeyZCNZTAVXUYZRQW-LJQANCHMSA-O
MW404.87 g/mol
LogP2.41
Rot. Bonds7

About 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide

4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide (PubChem CID 7930123) has the molecular formula C20H23ClN3O4+ and a molecular weight of 404.87 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
PubChem CID7930123
Molecular FormulaC20H23ClN3O4+
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H22ClN3O4/c1-28-16-7-4-14(5-8-16)19(23-10-2-3-11-23)13-22-20(25)15-6-9-17(21)18(12-15)24(26)27/h4-9,12,19H,2-3,10-11,13H2,1H3,(H,22,25)/p+1/t19-/m1/s1
InChIKeyZCNZTAVXUYZRQW-LJQANCHMSA-O
XLogP2.41
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496286
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
CID 55395120
2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 2494641
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795950
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9460751
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877242

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide (CID 7930123) is 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide is COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+]2CCCC2)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide?
The InChIKey is ZCNZTAVXUYZRQW-LJQANCHMSA-O. The full InChI is InChI=1S/C20H22ClN3O4/c1-28-16-7-4-14(5-8-16)19(23-10-2-3-11-23)13-22-20(25)15-6-9-17(21)18(12-15)24(26)27/h4-9,12,19H,2-3,10-11,13H2,1H3,(H,22,25)/p+1/t19-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide?
4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide has a molecular weight of 404.87 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 7930123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).