N-butyl-4-(butylamino)-3-nitrobenzamide

C15H23N3O3 — CID 10957327

IUPACN-butyl-4-(butylamino)-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(NCCCC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-5-9-16-13-8-7-12(11-14(13)18(20)21)15(19)17-10-6-4-2/h7-8,11,16H,3-6,9-10H2,1-2H3,(H,17,19)
InChIKeyHSRIRBSNKXVNBX-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.34
Rot. Bonds9

About N-butyl-4-(butylamino)-3-nitrobenzamide

N-butyl-4-(butylamino)-3-nitrobenzamide (PubChem CID 10957327) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-butyl-4-(butylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-4-(butylamino)-3-nitrobenzamide
PubChem CID10957327
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-butyl-4-(butylamino)-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(NCCCC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-5-9-16-13-8-7-12(11-14(13)18(20)21)15(19)17-10-6-4-2/h7-8,11,16H,3-6,9-10H2,1-2H3,(H,17,19)
InChIKeyHSRIRBSNKXVNBX-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
CID 67804708
N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
CID 62186883
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
4-hydrazinyl-3-nitro-N-propylbenzamide
CID 62237139
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 144534888
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide
CID 11688250
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
4-methyl-3-nitro-N-propylbenzamide
CID 2057629

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(butylamino)-3-nitrobenzamide?
The IUPAC name of N-butyl-4-(butylamino)-3-nitrobenzamide (CID 10957327) is N-butyl-4-(butylamino)-3-nitrobenzamide.
What is the SMILES notation for N-butyl-4-(butylamino)-3-nitrobenzamide?
The canonical SMILES for N-butyl-4-(butylamino)-3-nitrobenzamide is CCCCNC(=O)c1ccc(NCCCC)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-(butylamino)-3-nitrobenzamide?
The InChIKey is HSRIRBSNKXVNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-5-9-16-13-8-7-12(11-14(13)18(20)21)15(19)17-10-6-4-2/h7-8,11,16H,3-6,9-10H2,1-2H3,(H,17,19).
What are the key properties of N-butyl-4-(butylamino)-3-nitrobenzamide?
N-butyl-4-(butylamino)-3-nitrobenzamide has a molecular weight of 293.37 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(butylamino)-3-nitrobenzamide is sourced from PubChem (CID 10957327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).