2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide

C22H27N3O4 — CID 132660679

IUPAC2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-4-13-23-22(27)17(3)24(15-18-11-9-16(2)10-12-18)21(26)14-19-7-5-6-8-20(19)25(28)29/h5-12,17H,4,13-15H2,1-3H3,(H,23,27)
InChIKeyHOWHKXQXEHTZSK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.39
Rot. Bonds9

About 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide

2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide (PubChem CID 132660679) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
PubChem CID132660679
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-4-13-23-22(27)17(3)24(15-18-11-9-16(2)10-12-18)21(26)14-19-7-5-6-8-20(19)25(28)29/h5-12,17H,4,13-15H2,1-3H3,(H,23,27)
InChIKeyHOWHKXQXEHTZSK-UHFFFAOYSA-N
XLogP3.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.39
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

(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100542019
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100503693
(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 100572903
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132947605
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404
2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-N-propylpropanamide
CID 132653203
2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132671415
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methylpropanamide
CID 132659103
2-[(3-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 133151771
2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132660686
2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 132655610

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide (CID 132660679) is 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The InChIKey is HOWHKXQXEHTZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-13-23-22(27)17(3)24(15-18-11-9-16(2)10-12-18)21(26)14-19-7-5-6-8-20(19)25(28)29/h5-12,17H,4,13-15H2,1-3H3,(H,23,27).
What are the key properties of 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide has a molecular weight of 397.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132660679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).