2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide

C21H25N3O4 — CID 59068445

IUPAC2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide
SMILESCc1ccc(CNC(=O)CC([15NH]C(=O)C(C)C)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O4/c1-14(2)21(26)23-18(17-6-4-5-7-19(17)24(27)28)12-20(25)22-13-16-10-8-15(3)9-11-16/h4-11,14,18H,12-13H2,1-3H3,(H,22,25)(H,23,26)/i23+1
InChIKeyBWXJUIONFLXPGM-VSBQSISVSA-N
MW384.44 g/mol
LogP3.42
Rot. Bonds8

About 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide

2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide (PubChem CID 59068445) has the molecular formula C21H25N3O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide.

Molecular Properties

Compound Name2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide
PubChem CID59068445
Molecular FormulaC21H25N3O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide
SMILESCc1ccc(CNC(=O)CC([15NH]C(=O)C(C)C)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O4/c1-14(2)21(26)23-18(17-6-4-5-7-19(17)24(27)28)12-20(25)22-13-16-10-8-15(3)9-11-16/h4-11,14,18H,12-13H2,1-3H3,(H,22,25)(H,23,26)/i23+1
InChIKeyBWXJUIONFLXPGM-VSBQSISVSA-N
XLogP3.42
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.42
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'}

Analyze 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide?
The IUPAC name of 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide (CID 59068445) is 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide.
What is the SMILES notation for 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide?
The canonical SMILES for 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide is Cc1ccc(CNC(=O)CC([15NH]C(=O)C(C)C)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide?
The InChIKey is BWXJUIONFLXPGM-VSBQSISVSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(2)21(26)23-18(17-6-4-5-7-19(17)24(27)28)12-20(25)22-13-16-10-8-15(3)9-11-16/h4-11,14,18H,12-13H2,1-3H3,(H,22,25)(H,23,26)/i23+1.
What are the key properties of 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide?
2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide has a molecular weight of 384.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide is sourced from PubChem (CID 59068445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).