N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide

C21H22N4O3 — CID 32590427

IUPACN-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H22N4O3/c1-23(15-17-7-5-6-16(12-17)14-22)21(26)19-13-18(25(27)28)8-9-20(19)24-10-3-2-4-11-24/h5-9,12-13H,2-4,10-11,15H2,1H3
InChIKeyNPACUESUBJWEGJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.73
Rot. Bonds5

About N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide

N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 32590427) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID32590427
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H22N4O3/c1-23(15-17-7-5-6-16(12-17)14-22)21(26)19-13-18(25(27)28)8-9-20(19)24-10-3-2-4-11-24/h5-9,12-13H,2-4,10-11,15H2,1H3
InChIKeyNPACUESUBJWEGJ-UHFFFAOYSA-N
XLogP3.73
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide 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-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
N-(furan-2-ylmethyl)-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31365525
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 55417784
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
N-benzyl-5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
CID 29200489
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 55331422
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 24978691
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-[(2-fluorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 30253381
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide (CID 32590427) is N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide is CN(Cc1cccc(C#N)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is NPACUESUBJWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-23(15-17-7-5-6-16(12-17)14-22)21(26)19-13-18(25(27)28)8-9-20(19)24-10-3-2-4-11-24/h5-9,12-13H,2-4,10-11,15H2,1H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 378.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 32590427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).