2,4-dinitro-N-(4-phenylbutyl)benzamide

C17H17N3O5 — CID 5161239

IUPAC2,4-dinitro-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c21-17(18-11-5-4-8-13-6-2-1-3-7-13)15-10-9-14(19(22)23)12-16(15)20(24)25/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,18,21)
InChIKeyPWVYHHUGDGAXRU-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.26
Rot. Bonds8

About 2,4-dinitro-N-(4-phenylbutyl)benzamide

2,4-dinitro-N-(4-phenylbutyl)benzamide (PubChem CID 5161239) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2,4-dinitro-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name2,4-dinitro-N-(4-phenylbutyl)benzamide
PubChem CID5161239
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2,4-dinitro-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c21-17(18-11-5-4-8-13-6-2-1-3-7-13)15-10-9-14(19(22)23)12-16(15)20(24)25/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,18,21)
InChIKeyPWVYHHUGDGAXRU-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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Related Compounds

2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium
CID 91297916
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
2-benzamido-4-nitro-N-(2-phenylethyl)benzamide
CID 1267964
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
2,4-dinitro-N',N'-diphenylbenzohydrazide
CID 56698403
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
CID 91055481
2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate
CID 47600442
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513794

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(4-phenylbutyl)benzamide?
The IUPAC name of 2,4-dinitro-N-(4-phenylbutyl)benzamide (CID 5161239) is 2,4-dinitro-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 2,4-dinitro-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 2,4-dinitro-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-(4-phenylbutyl)benzamide?
The InChIKey is PWVYHHUGDGAXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-17(18-11-5-4-8-13-6-2-1-3-7-13)15-10-9-14(19(22)23)12-16(15)20(24)25/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,18,21).
What are the key properties of 2,4-dinitro-N-(4-phenylbutyl)benzamide?
2,4-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 2,4-dinitro-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 5161239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).