3-nitro-N-[4-(4-nitroanilino)butyl]benzamide

C17H18N4O5 — CID 42705881

IUPAC3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
SMILESO=C(NCCCCNc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5/c22-17(13-4-3-5-16(12-13)21(25)26)19-11-2-1-10-18-14-6-8-15(9-7-14)20(23)24/h3-9,12,18H,1-2,10-11H2,(H,19,22)
InChIKeyVSODAABJTAXODY-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.13
Rot. Bonds9

About 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide

3-nitro-N-[4-(4-nitroanilino)butyl]benzamide (PubChem CID 42705881) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
PubChem CID42705881
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
SMILESO=C(NCCCCNc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5/c22-17(13-4-3-5-16(12-13)21(25)26)19-11-2-1-10-18-14-6-8-15(9-7-14)20(23)24/h3-9,12,18H,1-2,10-11H2,(H,19,22)
InChIKeyVSODAABJTAXODY-UHFFFAOYSA-N
XLogP3.13
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
CID 42704469
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide?
The IUPAC name of 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide (CID 42705881) is 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide is O=C(NCCCCNc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide?
The InChIKey is VSODAABJTAXODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c22-17(13-4-3-5-16(12-13)21(25)26)19-11-2-1-10-18-14-6-8-15(9-7-14)20(23)24/h3-9,12,18H,1-2,10-11H2,(H,19,22).
What are the key properties of 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide?
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide has a molecular weight of 358.35 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(4-nitroanilino)butyl]benzamide is sourced from PubChem (CID 42705881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).