3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide

C21H24N4O6 — CID 3626830

IUPAC3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
SMILESO=C(NCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O6/c26-20(16-8-6-10-18(14-16)24(28)29)22-12-4-2-1-3-5-13-23-21(27)17-9-7-11-19(15-17)25(30)31/h6-11,14-15H,1-5,12-13H2,(H,22,26)(H,23,27)
InChIKeyZJVZNLJQBLKBMT-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.61
Rot. Bonds12

About 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide

3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide (PubChem CID 3626830) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
PubChem CID3626830
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
SMILESO=C(NCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O6/c26-20(16-8-6-10-18(14-16)24(28)29)22-12-4-2-1-3-5-13-23-21(27)17-9-7-11-19(15-17)25(30)31/h6-11,14-15H,1-5,12-13H2,(H,22,26)(H,23,27)
InChIKeyZJVZNLJQBLKBMT-UHFFFAOYSA-N
XLogP3.61
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.61
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

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CID 38449857
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CID 42705881
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 123712463
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide?
The IUPAC name of 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide (CID 3626830) is 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide.
What is the SMILES notation for 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide?
The canonical SMILES for 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide is O=C(NCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide?
The InChIKey is ZJVZNLJQBLKBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c26-20(16-8-6-10-18(14-16)24(28)29)22-12-4-2-1-3-5-13-23-21(27)17-9-7-11-19(15-17)25(30)31/h6-11,14-15H,1-5,12-13H2,(H,22,26)(H,23,27).
What are the key properties of 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide?
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide has a molecular weight of 428.45 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide is sourced from PubChem (CID 3626830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).