N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide

C17H18N2O4 — CID 2915933

IUPACN-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide
SMILESCOc1ccc(NC(=O)CC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)10-17(20)18-15-9-8-14(23-2)11-16(15)19(21)22/h3-9,11-12H,10H2,1-2H3,(H,18,20)
InChIKeyGKDLXKWDSQTDCQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.74
Rot. Bonds6

About N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide

N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide (PubChem CID 2915933) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide
PubChem CID2915933
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide
SMILESCOc1ccc(NC(=O)CC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)10-17(20)18-15-9-8-14(23-2)11-16(15)19(21)22/h3-9,11-12H,10H2,1-2H3,(H,18,20)
InChIKeyGKDLXKWDSQTDCQ-UHFFFAOYSA-N
XLogP3.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide (CID 2915933) is N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide is COc1ccc(NC(=O)CC(C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide?
The InChIKey is GKDLXKWDSQTDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)10-17(20)18-15-9-8-14(23-2)11-16(15)19(21)22/h3-9,11-12H,10H2,1-2H3,(H,18,20).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide?
N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide has a molecular weight of 314.34 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide is sourced from PubChem (CID 2915933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).