3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile

C18H20N4O — CID 163353351

IUPAC3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile
SMILESCC(C)c1nccn1CC1CN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H20N4O/c1-13(2)17-20-6-7-21(17)10-15-11-22(12-15)18(23)16-5-3-4-14(8-16)9-19/h3-8,13,15H,10-12H2,1-2H3
InChIKeyYXDGDMCUVMAMSE-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.65
Rot. Bonds4

About 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile

3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile (PubChem CID 163353351) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile
PubChem CID163353351
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile
SMILESCC(C)c1nccn1CC1CN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H20N4O/c1-13(2)17-20-6-7-21(17)10-15-11-22(12-15)18(23)16-5-3-4-14(8-16)9-19/h3-8,13,15H,10-12H2,1-2H3
InChIKeyYXDGDMCUVMAMSE-UHFFFAOYSA-N
XLogP2.65
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]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-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]-quinoxalin-6-ylmethanone
CID 163351656
(4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone
CID 163353374
N-[4-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]phenyl]acetamide
CID 163351639
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
(2S)-N-(3-cyanophenyl)-2-[(2-propan-2-ylimidazol-1-yl)methyl]pyrrolidine-1-carboxamide
CID 95629024
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile
CID 121020949
4-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile
CID 163351014
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile (CID 163353351) is 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile is CC(C)c1nccn1CC1CN(C(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile?
The InChIKey is YXDGDMCUVMAMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13(2)17-20-6-7-21(17)10-15-11-22(12-15)18(23)16-5-3-4-14(8-16)9-19/h3-8,13,15H,10-12H2,1-2H3.
What are the key properties of 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile?
3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 163353351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).