4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile

C18H16N2O — CID 24724847

IUPAC4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2cccc(CN3CCC3)c2)cc1
InChIInChI=1S/C18H16N2O/c19-12-14-5-7-16(8-6-14)18(21)17-4-1-3-15(11-17)13-20-9-2-10-20/h1,3-8,11H,2,9-10,13H2
InChIKeyONKYTWFBAYDGIM-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.99
Rot. Bonds4

About 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile

4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile (PubChem CID 24724847) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
PubChem CID24724847
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2cccc(CN3CCC3)c2)cc1
InChIInChI=1S/C18H16N2O/c19-12-14-5-7-16(8-6-14)18(21)17-4-1-3-15(11-17)13-20-9-2-10-20/h1,3-8,11H,2,9-10,13H2
InChIKeyONKYTWFBAYDGIM-UHFFFAOYSA-N
XLogP2.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile 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-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
[3-(pyrrolidin-1-ylmethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 24724815
(3,4-dimethylphenyl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724806
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224
(3-chlorophenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724741
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile?
The IUPAC name of 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile (CID 24724847) is 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile.
What is the SMILES notation for 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile?
The canonical SMILES for 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile is N#Cc1ccc(C(=O)c2cccc(CN3CCC3)c2)cc1.
What is the InChIKey of 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile?
The InChIKey is ONKYTWFBAYDGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-12-14-5-7-16(8-6-14)18(21)17-4-1-3-15(11-17)13-20-9-2-10-20/h1,3-8,11H,2,9-10,13H2.
What are the key properties of 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile?
4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile is sourced from PubChem (CID 24724847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).