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'}

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Related Compounds

2-nitro-N-(2-phenylethyl)benzamide
CID 720792
(2E)-but-2-enedioic acid; N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-nitrobenzamide
CID 14783866
2-{[(4-nitrophenyl)acetyl]amino}-N-(propan-2-yl)benzamide
CID 1247827
2-(2-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 2181642
N-(1-Methyl-2-phenyl-ethyl)-2-(4-nitro-phenyl)-acetamide
CID 3104541
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-nitrophenyl)acetamide
CID 4785769
4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide
CID 8713414
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 2914122
2,4-dinitro-N-(1-phenylpropyl)benzamide
CID 4279338
N-(1-benzylpiperidin-4-yl)-2-(2-nitrophenyl)acetamide
CID 2225138
N-[3-(benzylmethylamino)propyl]-4-nitrobenzamide
CID 27148262
N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
CID 70682601

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).