(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide

C16H15ClN2O3 — CID 966357

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
SMILESC[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15ClN2O3/c1-11(13-4-8-15(9-5-13)19(21)22)16(20)18-10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeySDLGQACUGLTZRO-NSHDSACASA-N
MW318.76 g/mol
LogP3.67
Rot. Bonds5

About (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide

(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide (PubChem CID 966357) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
PubChem CID966357
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
SMILESC[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15ClN2O3/c1-11(13-4-8-15(9-5-13)19(21)22)16(20)18-10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeySDLGQACUGLTZRO-NSHDSACASA-N
XLogP3.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162646835
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 2943745
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 2943822
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
(2R)-N-(2-chlorophenyl)-2-(4-nitrophenyl)propanamide
CID 895147
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide (CID 966357) is (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide is C[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide?
The InChIKey is SDLGQACUGLTZRO-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-11(13-4-8-15(9-5-13)19(21)22)16(20)18-10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide?
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide has a molecular weight of 318.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide is sourced from PubChem (CID 966357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).