2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide

C25H24ClN3O4 — CID 132614856

IUPAC2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H24ClN3O4/c1-27-25(31)23(15-18-7-3-2-4-8-18)28(17-19-11-13-21(26)14-12-19)24(30)16-20-9-5-6-10-22(20)29(32)33/h2-14,23H,15-17H2,1H3,(H,27,31)
InChIKeyNULUQMCYDAFWGM-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.18
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132614856) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132614856
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H24ClN3O4/c1-27-25(31)23(15-18-7-3-2-4-8-18)28(17-19-11-13-21(26)14-12-19)24(30)16-20-9-5-6-10-22(20)29(32)33/h2-14,23H,15-17H2,1H3,(H,27,31)
InChIKeyNULUQMCYDAFWGM-UHFFFAOYSA-N
XLogP4.18
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.18
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

N-methyl-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
CID 132612308
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methylpropanamide
CID 132659103
N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
CID 132612309
(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512817
2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172573
2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621293
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100705582
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100699446
(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571867
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
CID 133193882
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
2-[(2-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172233

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132614856) is 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is NULUQMCYDAFWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-27-25(31)23(15-18-7-3-2-4-8-18)28(17-19-11-13-21(26)14-12-19)24(30)16-20-9-5-6-10-22(20)29(32)33/h2-14,23H,15-17H2,1H3,(H,27,31).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 465.94 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132614856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).