4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide

C16H23N3O3 — CID 133323339

IUPAC4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCCC(C)(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O3/c1-16(2)7-4-9-18(10-8-16)13-6-5-12(15(20)17-3)11-14(13)19(21)22/h5-6,11H,4,7-10H2,1-3H3,(H,17,20)
InChIKeyHGKQRGFHCFTMHH-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.97
Rot. Bonds3

About 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide

4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide (PubChem CID 133323339) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
PubChem CID133323339
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCCC(C)(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O3/c1-16(2)7-4-9-18(10-8-16)13-6-5-12(15(20)17-3)11-14(13)19(21)22/h5-6,11H,4,7-10H2,1-3H3,(H,17,20)
InChIKeyHGKQRGFHCFTMHH-UHFFFAOYSA-N
XLogP2.97
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4,4-dimethylazepan-1-yl)-N-methyl-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-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
CID 133481095
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133287671
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide (CID 133323339) is 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(N2CCCC(C)(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is HGKQRGFHCFTMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2)7-4-9-18(10-8-16)13-6-5-12(15(20)17-3)11-14(13)19(21)22/h5-6,11H,4,7-10H2,1-3H3,(H,17,20).
What are the key properties of 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide?
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 305.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133323339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).