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

C13H19N3O3 — CID 34230456

IUPACN-butyl-4-(dimethylamino)-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-4-5-8-14-13(17)10-6-7-11(15(2)3)12(9-10)16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,14,17)
InChIKeyYNVYQQLRKCBSHI-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.19
Rot. Bonds6

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

N-butyl-4-(dimethylamino)-3-nitrobenzamide (PubChem CID 34230456) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-butyl-4-(dimethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-4-(dimethylamino)-3-nitrobenzamide
PubChem CID34230456
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-butyl-4-(dimethylamino)-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-4-5-8-14-13(17)10-6-7-11(15(2)3)12(9-10)16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,14,17)
InChIKeyYNVYQQLRKCBSHI-UHFFFAOYSA-N
XLogP2.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
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'}

Analyze N-butyl-4-(dimethylamino)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
4-(dimethylamino)-3-nitro-N-(2-pyridin-3-ylethyl)benzamide
CID 25349409
N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 144534888
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(dimethylamino)-3-nitrobenzamide?
The IUPAC name of N-butyl-4-(dimethylamino)-3-nitrobenzamide (CID 34230456) is N-butyl-4-(dimethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-butyl-4-(dimethylamino)-3-nitrobenzamide?
The canonical SMILES for N-butyl-4-(dimethylamino)-3-nitrobenzamide is CCCCNC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-(dimethylamino)-3-nitrobenzamide?
The InChIKey is YNVYQQLRKCBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-5-8-14-13(17)10-6-7-11(15(2)3)12(9-10)16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,14,17).
What are the key properties of N-butyl-4-(dimethylamino)-3-nitrobenzamide?
N-butyl-4-(dimethylamino)-3-nitrobenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(dimethylamino)-3-nitrobenzamide is sourced from PubChem (CID 34230456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).