4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide

C19H20ClN3O3 — CID 8798745

IUPAC4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
SMILESO=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O3/c20-16-9-8-15(12-17(16)23(25)26)19(24)21-13-18(22-10-4-5-11-22)14-6-2-1-3-7-14/h1-3,6-9,12,18H,4-5,10-11,13H2,(H,21,24)/t18-/m1/s1
InChIKeyQECDHUSXCULSRK-GOSISDBHSA-N
MW373.84 g/mol
LogP3.82
Rot. Bonds6

About 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide

4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 8798745) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID8798745
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
SMILESO=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O3/c20-16-9-8-15(12-17(16)23(25)26)19(24)21-13-18(22-10-4-5-11-22)14-6-2-1-3-7-14/h1-3,6-9,12,18H,4-5,10-11,13H2,(H,21,24)/t18-/m1/s1
InChIKeyQECDHUSXCULSRK-GOSISDBHSA-N
XLogP3.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 110312897
4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 55574889
4-amino-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 46578636
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 30716596
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 16803264
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 8781620
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
CID 8798525
N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51942763
3,4-difluoro-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51710589
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 26795079
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide (CID 8798745) is 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide is O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is QECDHUSXCULSRK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-16-9-8-15(12-17(16)23(25)26)19(24)21-13-18(22-10-4-5-11-22)14-6-2-1-3-7-14/h1-3,6-9,12,18H,4-5,10-11,13H2,(H,21,24)/t18-/m1/s1.
What are the key properties of 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide?
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 373.84 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 8798745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).