3-nitro-N-(4-phenylbutyl)benzamide

C17H18N2O3 — CID 3106540

IUPAC3-nitro-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c20-17(15-10-6-11-16(13-15)19(21)22)18-12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,18,20)
InChIKeyLGKNOKGVKBAWQY-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.35
Rot. Bonds7

About 3-nitro-N-(4-phenylbutyl)benzamide

3-nitro-N-(4-phenylbutyl)benzamide (PubChem CID 3106540) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-nitro-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(4-phenylbutyl)benzamide
PubChem CID3106540
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-nitro-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c20-17(15-10-6-11-16(13-15)19(21)22)18-12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,18,20)
InChIKeyLGKNOKGVKBAWQY-UHFFFAOYSA-N
XLogP3.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-nitro-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-nitro-N-(4-phenylbutyl)benzamide (CID 3106540) is 3-nitro-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-nitro-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-nitro-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(4-phenylbutyl)benzamide?
The InChIKey is LGKNOKGVKBAWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17(15-10-6-11-16(13-15)19(21)22)18-12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,18,20).
What are the key properties of 3-nitro-N-(4-phenylbutyl)benzamide?
3-nitro-N-(4-phenylbutyl)benzamide has a molecular weight of 298.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 3106540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).