N-(2-cyanoethyl)-2,4,6-trimethylbenzamide

C13H16N2O — CID 62666565

IUPACN-(2-cyanoethyl)-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCCC#N)c(C)c1
InChIInChI=1S/C13H16N2O/c1-9-7-10(2)12(11(3)8-9)13(16)15-6-4-5-14/h7-8H,4,6H2,1-3H3,(H,15,16)
InChIKeyHKKJVBJWOXOTQW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.26
Rot. Bonds3

About N-(2-cyanoethyl)-2,4,6-trimethylbenzamide

N-(2-cyanoethyl)-2,4,6-trimethylbenzamide (PubChem CID 62666565) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2,4,6-trimethylbenzamide
PubChem CID62666565
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-(2-cyanoethyl)-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCCC#N)c(C)c1
InChIInChI=1S/C13H16N2O/c1-9-7-10(2)12(11(3)8-9)13(16)15-6-4-5-14/h7-8H,4,6H2,1-3H3,(H,15,16)
InChIKeyHKKJVBJWOXOTQW-UHFFFAOYSA-N
XLogP2.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-2,4,6-trimethylbenzamide 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-Propylbenzamide
CID 25354
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
4-methyl-N-(2-phenylethyl)benzamide
CID 723105
4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
N-Ethyl-3-toluamide
CID 93103
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide
CID 24856363
3-methyl-N-(2-phenylethyl)benzamide
CID 723531
4-Cyano-N-methylbenzamide
CID 5080737
Sdccggsk-0000288.P001
CID 44578255

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2,4,6-trimethylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-2,4,6-trimethylbenzamide (CID 62666565) is N-(2-cyanoethyl)-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2,4,6-trimethylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)NCCC#N)c(C)c1.
What is the InChIKey of N-(2-cyanoethyl)-2,4,6-trimethylbenzamide?
The InChIKey is HKKJVBJWOXOTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-7-10(2)12(11(3)8-9)13(16)15-6-4-5-14/h7-8H,4,6H2,1-3H3,(H,15,16).
What are the key properties of N-(2-cyanoethyl)-2,4,6-trimethylbenzamide?
N-(2-cyanoethyl)-2,4,6-trimethylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2,4,6-trimethylbenzamide is sourced from PubChem (CID 62666565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).