4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile

C19H18N2O — CID 123312174

IUPAC4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1C
InChIInChI=1S/C19H18N2O/c1-13-3-6-17(9-14(13)2)19(22)21-11-18(12-21)16-7-4-15(10-20)5-8-16/h3-9,18H,11-12H2,1-2H3
InChIKeyPLXRRHXQGTZVAT-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.41
Rot. Bonds2

About 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile

4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile (PubChem CID 123312174) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
PubChem CID123312174
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1C
InChIInChI=1S/C19H18N2O/c1-13-3-6-17(9-14(13)2)19(22)21-11-18(12-21)16-7-4-15(10-20)5-8-16/h3-9,18H,11-12H2,1-2H3
InChIKeyPLXRRHXQGTZVAT-UHFFFAOYSA-N
XLogP3.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033126
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 123181894
4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 118171141
4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90030114
4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol
CID 144872612
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-(4-methoxyoxan-4-yl)-1H-imidazole-4-carbonitrile
CID 90033460

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile (CID 123312174) is 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile is Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile?
The InChIKey is PLXRRHXQGTZVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-13-3-6-17(9-14(13)2)19(22)21-11-18(12-21)16-7-4-15(10-20)5-8-16/h3-9,18H,11-12H2,1-2H3.
What are the key properties of 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile?
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile is sourced from PubChem (CID 123312174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).