N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide

C17H18N2O3 — CID 2907454

IUPACN-(4-methyl-2-nitrophenyl)-4-phenylbutanamide
SMILESCc1ccc(NC(=O)CCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c1-13-10-11-15(16(12-13)19(21)22)18-17(20)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,18,20)
InChIKeyHIGYDUXQTVUFOF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.86
Rot. Bonds6

About N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide

N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide (PubChem CID 2907454) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-4-phenylbutanamide
PubChem CID2907454
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-(4-methyl-2-nitrophenyl)-4-phenylbutanamide
SMILESCc1ccc(NC(=O)CCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c1-13-10-11-15(16(12-13)19(21)22)18-17(20)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,18,20)
InChIKeyHIGYDUXQTVUFOF-UHFFFAOYSA-N
XLogP3.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide (CID 2907454) is N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide is Cc1ccc(NC(=O)CCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide?
The InChIKey is HIGYDUXQTVUFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-13-10-11-15(16(12-13)19(21)22)18-17(20)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,18,20).
What are the key properties of N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide?
N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide has a molecular weight of 298.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide is sourced from PubChem (CID 2907454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).