3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide

C14H16N2O2 — CID 115184692

IUPAC3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide
SMILESCc1ccc(CNC(=O)C2(C#N)COC2)cc1C
InChIInChI=1S/C14H16N2O2/c1-10-3-4-12(5-11(10)2)6-16-13(17)14(7-15)8-18-9-14/h3-5H,6,8-9H2,1-2H3,(H,16,17)
InChIKeyZDFWYMDHWVAZKT-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.46
Rot. Bonds3

About 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide

3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide (PubChem CID 115184692) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide
PubChem CID115184692
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide
SMILESCc1ccc(CNC(=O)C2(C#N)COC2)cc1C
InChIInChI=1S/C14H16N2O2/c1-10-3-4-12(5-11(10)2)6-16-13(17)14(7-15)8-18-9-14/h3-5H,6,8-9H2,1-2H3,(H,16,17)
InChIKeyZDFWYMDHWVAZKT-UHFFFAOYSA-N
XLogP1.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide 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

3-cyano-N-[(3-methylthiophen-2-yl)methyl]oxetane-3-carboxamide
CID 115184750
3-cyano-N-[2-(3,4-difluorophenyl)ethyl]oxetane-3-carboxamide
CID 115184813
1-cyano-N-[(4-methoxy-3,5-dimethylphenyl)methyl]cyclopropane-1-carboxamide
CID 115181609
N-[(4-bromothiophen-2-yl)methyl]-3-cyanooxetane-3-carboxamide
CID 115184721
1-cyano-N-[(4-ethylphenyl)methyl]cyclopropane-1-carboxamide
CID 106899829
1-(aminomethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutane-1-carboxamide
CID 115183513
3-cyano-N-(2-pyridin-3-ylethyl)oxetane-3-carboxamide
CID 115184826
3-cyano-N-(5-ethyl-2-methoxyphenyl)oxetane-3-carboxamide
CID 115184564
N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide
CID 115184615
3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide
CID 115184815
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183329

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide?
The IUPAC name of 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide (CID 115184692) is 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide.
What is the SMILES notation for 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide?
The canonical SMILES for 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide is Cc1ccc(CNC(=O)C2(C#N)COC2)cc1C.
What is the InChIKey of 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide?
The InChIKey is ZDFWYMDHWVAZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-3-4-12(5-11(10)2)6-16-13(17)14(7-15)8-18-9-14/h3-5H,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide?
3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide has a molecular weight of 244.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide is sourced from PubChem (CID 115184692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).