4-(cyanomethyl)-N,N-diethylbenzamide

C13H16N2O — CID 82179217

IUPAC4-(cyanomethyl)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O/c1-3-15(4-2)13(16)12-7-5-11(6-8-12)9-10-14/h5-8H,3-4,9H2,1-2H3
InChIKeySNJXOPBOHFUBFQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.23
Rot. Bonds4

About 4-(cyanomethyl)-N,N-diethylbenzamide

4-(cyanomethyl)-N,N-diethylbenzamide (PubChem CID 82179217) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(cyanomethyl)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N,N-diethylbenzamide
PubChem CID82179217
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-(cyanomethyl)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O/c1-3-15(4-2)13(16)12-7-5-11(6-8-12)9-10-14/h5-8H,3-4,9H2,1-2H3
InChIKeySNJXOPBOHFUBFQ-UHFFFAOYSA-N
XLogP2.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(cyanomethyl)-N,N-diethylbenzamide 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-(cyanomethyl)-N-ethyl-N-phenylbenzamide
CID 82179228
4-(cyanomethyl)-N-ethylbenzamide
CID 82178780
N-benzyl-3-(cyanomethyl)-N-ethylbenzamide
CID 78884014
4-butyl-N,N-diethylbenzamide
CID 60675001
N,N-diethyl-4-(methylsulfanylmethyl)benzamide
CID 60635900
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026
4-(diethylamino)-N,N-diethylbenzamide
CID 17310828
4-[6-(dipropylamino)hexyl]-N,N-diethylbenzamide
CID 58300403
4-(cyanomethyl)-N-pentylbenzamide
CID 82178782
4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
CID 142281085
2-(4-benzoylphenyl)acetonitrile
CID 12827846

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N,N-diethylbenzamide?
The IUPAC name of 4-(cyanomethyl)-N,N-diethylbenzamide (CID 82179217) is 4-(cyanomethyl)-N,N-diethylbenzamide.
What is the SMILES notation for 4-(cyanomethyl)-N,N-diethylbenzamide?
The canonical SMILES for 4-(cyanomethyl)-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N,N-diethylbenzamide?
The InChIKey is SNJXOPBOHFUBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-15(4-2)13(16)12-7-5-11(6-8-12)9-10-14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N,N-diethylbenzamide?
4-(cyanomethyl)-N,N-diethylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N,N-diethylbenzamide is sourced from PubChem (CID 82179217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).