3,5-dinitro-N-(4-phenylbutyl)benzamide

C17H17N3O5 — CID 2755820

IUPAC3,5-dinitro-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c21-17(18-9-5-4-8-13-6-2-1-3-7-13)14-10-15(19(22)23)12-16(11-14)20(24)25/h1-3,6-7,10-12H,4-5,8-9H2,(H,18,21)
InChIKeyDBFREFBSBGMHPX-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.26
Rot. Bonds8

About 3,5-dinitro-N-(4-phenylbutyl)benzamide

3,5-dinitro-N-(4-phenylbutyl)benzamide (PubChem CID 2755820) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3,5-dinitro-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(4-phenylbutyl)benzamide
PubChem CID2755820
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name3,5-dinitro-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c21-17(18-9-5-4-8-13-6-2-1-3-7-13)14-10-15(19(22)23)12-16(11-14)20(24)25/h1-3,6-7,10-12H,4-5,8-9H2,(H,18,21)
InChIKeyDBFREFBSBGMHPX-UHFFFAOYSA-N
XLogP3.26
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,5-dinitro-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(4-phenylbutyl)benzamide (CID 2755820) is 3,5-dinitro-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(4-phenylbutyl)benzamide?
The InChIKey is DBFREFBSBGMHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-17(18-9-5-4-8-13-6-2-1-3-7-13)14-10-15(19(22)23)12-16(11-14)20(24)25/h1-3,6-7,10-12H,4-5,8-9H2,(H,18,21).
What are the key properties of 3,5-dinitro-N-(4-phenylbutyl)benzamide?
3,5-dinitro-N-(4-phenylbutyl)benzamide has a molecular weight of 343.34 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 2755820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).