N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide

C17H16N2O — CID 82133612

IUPACN-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide
SMILESCc1ccc(C(=O)N(CC#N)c2ccccc2)cc1C
InChIInChI=1S/C17H16N2O/c1-13-8-9-15(12-14(13)2)17(20)19(11-10-18)16-6-4-3-5-7-16/h3-9,12H,11H2,1-2H3
InChIKeyBTGXSDZSVXHEPH-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.47
Rot. Bonds3

About N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide

N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide (PubChem CID 82133612) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide
PubChem CID82133612
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC NameN-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide
SMILESCc1ccc(C(=O)N(CC#N)c2ccccc2)cc1C
InChIInChI=1S/C17H16N2O/c1-13-8-9-15(12-14(13)2)17(20)19(11-10-18)16-6-4-3-5-7-16/h3-9,12H,11H2,1-2H3
InChIKeyBTGXSDZSVXHEPH-UHFFFAOYSA-N
XLogP3.47
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide 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-(cyanomethyl)-2-methyl-N-phenylbenzamide
CID 82131459
3-bromo-N-[2-(N-(3-bromo-4-methylbenzoyl)anilino)ethyl]-4-methyl-N-phenylbenzamide
CID 4511439
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
N-butyl-3-hydroxy-4-methyl-N-phenylbenzamide
CID 64585980
N-(2-cyanoethyl)-3,4-difluoro-N-phenylbenzamide
CID 24702771
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
4-(cyanomethyl)-N-ethyl-N-phenylbenzamide
CID 82179228
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide?
The IUPAC name of N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide (CID 82133612) is N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide?
The canonical SMILES for N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide is Cc1ccc(C(=O)N(CC#N)c2ccccc2)cc1C.
What is the InChIKey of N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide?
The InChIKey is BTGXSDZSVXHEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-13-8-9-15(12-14(13)2)17(20)19(11-10-18)16-6-4-3-5-7-16/h3-9,12H,11H2,1-2H3.
What are the key properties of N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide?
N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide has a molecular weight of 264.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3,4-dimethyl-N-phenylbenzamide is sourced from PubChem (CID 82133612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).