3,5-dinitro-N-(1-phenylbutyl)benzamide

C17H17N3O5 — CID 71330970

IUPAC3,5-dinitro-N-(1-phenylbutyl)benzamide
SMILESCCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H17N3O5/c1-2-6-16(12-7-4-3-5-8-12)18-17(21)13-9-14(19(22)23)11-15(10-13)20(24)25/h3-5,7-11,16H,2,6H2,1H3,(H,18,21)
InChIKeyXSRRWLCDBULKOI-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.77
Rot. Bonds7

About 3,5-dinitro-N-(1-phenylbutyl)benzamide

3,5-dinitro-N-(1-phenylbutyl)benzamide (PubChem CID 71330970) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3,5-dinitro-N-(1-phenylbutyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(1-phenylbutyl)benzamide
PubChem CID71330970
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name3,5-dinitro-N-(1-phenylbutyl)benzamide
SMILESCCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H17N3O5/c1-2-6-16(12-7-4-3-5-8-12)18-17(21)13-9-14(19(22)23)11-15(10-13)20(24)25/h3-5,7-11,16H,2,6H2,1H3,(H,18,21)
InChIKeyXSRRWLCDBULKOI-UHFFFAOYSA-N
XLogP3.77
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid
CID 87094828
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 91397325
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
3-bromo-N-(1-phenylbutyl)benzamide
CID 60654945
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(1-phenylbutyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(1-phenylbutyl)benzamide (CID 71330970) is 3,5-dinitro-N-(1-phenylbutyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(1-phenylbutyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(1-phenylbutyl)benzamide is CCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3,5-dinitro-N-(1-phenylbutyl)benzamide?
The InChIKey is XSRRWLCDBULKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-2-6-16(12-7-4-3-5-8-12)18-17(21)13-9-14(19(22)23)11-15(10-13)20(24)25/h3-5,7-11,16H,2,6H2,1H3,(H,18,21).
What are the key properties of 3,5-dinitro-N-(1-phenylbutyl)benzamide?
3,5-dinitro-N-(1-phenylbutyl)benzamide has a molecular weight of 343.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(1-phenylbutyl)benzamide is sourced from PubChem (CID 71330970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).