(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide

C23H22N2O4 — CID 1305011

IUPAC(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O4/c1-16-8-11-19(25(27)28)14-22(16)24-23(26)15-21(17-6-4-3-5-7-17)18-9-12-20(29-2)13-10-18/h3-14,21H,15H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyIHTUQAMFBSZYBT-NRFANRHFSA-N
MW390.44 g/mol
LogP5.07
Rot. Bonds7

About (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide

(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide (PubChem CID 1305011) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
PubChem CID1305011
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O4/c1-16-8-11-19(25(27)28)14-22(16)24-23(26)15-21(17-6-4-3-5-7-17)18-9-12-20(29-2)13-10-18/h3-14,21H,15H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyIHTUQAMFBSZYBT-NRFANRHFSA-N
XLogP5.07
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.07
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

(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
N-(2-fluoro-5-nitrophenyl)-3,3-diphenylpropanamide
CID 4043303
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
(2S)-2-(4-methoxyphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 719492
(3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide
CID 159611555
N-(2-methyl-5-nitrophenyl)-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126251064
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126278971
N-(2-methyl-5-nitrophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176000
2-(4-butan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4959294

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide (CID 1305011) is (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide is COc1ccc([C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide?
The InChIKey is IHTUQAMFBSZYBT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-16-8-11-19(25(27)28)14-22(16)24-23(26)15-21(17-6-4-3-5-7-17)18-9-12-20(29-2)13-10-18/h3-14,21H,15H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide?
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide has a molecular weight of 390.44 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 1305011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).