(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide

C17H19N3O3 — CID 9274324

IUPAC(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O3/c1-12-6-8-14(9-7-12)11-18-17(21)13(2)19-15-4-3-5-16(10-15)20(22)23/h3-10,13,19H,11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyRPQWWRZYCULHBX-ZDUSSCGKSA-N
MW313.36 g/mol
LogP3.02
Rot. Bonds6

About (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide

(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide (PubChem CID 9274324) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
PubChem CID9274324
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O3/c1-12-6-8-14(9-7-12)11-18-17(21)13(2)19-15-4-3-5-16(10-15)20(22)23/h3-10,13,19H,11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyRPQWWRZYCULHBX-ZDUSSCGKSA-N
XLogP3.02
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.02
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

(2R)-2-(3-methylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 51925493
(2S)-2-(3-acetylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 35996003
(2R)-N-(2,5-dimethylphenyl)-2-(3-nitroanilino)propanamide
CID 9274186
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
N-[(4-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248710
(2R)-2-(3-nitroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 9274223
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452
(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 7364016
(2S)-N-naphthalen-2-yl-2-(3-nitroanilino)propanamide
CID 9345649
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide?
The IUPAC name of (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide (CID 9274324) is (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide.
What is the SMILES notation for (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide?
The canonical SMILES for (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide is Cc1ccc(CNC(=O)[C@H](C)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide?
The InChIKey is RPQWWRZYCULHBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-6-8-14(9-7-12)11-18-17(21)13(2)19-15-4-3-5-16(10-15)20(22)23/h3-10,13,19H,11H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide?
(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide has a molecular weight of 313.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide is sourced from PubChem (CID 9274324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).