4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide

C21H22N6O3 — CID 112827621

IUPAC4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccccc3-n3ccnn3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N6O3/c1-15-8-11-25(12-9-15)19-7-6-16(14-20(19)27(29)30)21(28)23-17-4-2-3-5-18(17)26-13-10-22-24-26/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,28)
InChIKeyOAZQXCSHDVIRMT-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.66
Rot. Bonds5

About 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide

4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide (PubChem CID 112827621) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
PubChem CID112827621
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccccc3-n3ccnn3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N6O3/c1-15-8-11-25(12-9-15)19-7-6-16(14-20(19)27(29)30)21(28)23-17-4-2-3-5-18(17)26-13-10-22-24-26/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,28)
InChIKeyOAZQXCSHDVIRMT-UHFFFAOYSA-N
XLogP3.66
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide 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

N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 55388997
N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 52896657
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide
CID 112827683
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N'-(2-fluorobenzoyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
CID 34263633

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide (CID 112827621) is 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide is CC1CCN(c2ccc(C(=O)Nc3ccccc3-n3ccnn3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide?
The InChIKey is OAZQXCSHDVIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-15-8-11-25(12-9-15)19-7-6-16(14-20(19)27(29)30)21(28)23-17-4-2-3-5-18(17)26-13-10-22-24-26/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,28).
What are the key properties of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide?
4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide has a molecular weight of 406.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 112827621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).