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

C26H27N3O4 — CID 132612309

IUPACN-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O4/c1-19-9-8-12-21(15-19)18-28(24(26(31)27-2)16-20-10-4-3-5-11-20)25(30)17-22-13-6-7-14-23(22)29(32)33/h3-15,24H,16-18H2,1-2H3,(H,27,31)
InChIKeyLJKTYAIXDRQHCX-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.83
Rot. Bonds9

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

N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 132612309) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID132612309
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O4/c1-19-9-8-12-21(15-19)18-28(24(26(31)27-2)16-20-10-4-3-5-11-20)25(30)17-22-13-6-7-14-23(22)29(32)33/h3-15,24H,16-18H2,1-2H3,(H,27,31)
InChIKeyLJKTYAIXDRQHCX-UHFFFAOYSA-N
XLogP3.83
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.83
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
N-methyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 132763603
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614856
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682510
2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132660686
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132611125
(2R)-2-[benzyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665531
2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172573
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100533386
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700318
N-tert-butyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133147087
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100707075

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide (CID 132612309) is N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is LJKTYAIXDRQHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-19-9-8-12-21(15-19)18-28(24(26(31)27-2)16-20-10-4-3-5-11-20)25(30)17-22-13-6-7-14-23(22)29(32)33/h3-15,24H,16-18H2,1-2H3,(H,27,31).
What are the key properties of N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide?
N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 445.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 132612309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).