4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane

C28H34N4O — CID 144872548

IUPAC4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
SMILESCC.Cc1cc(C)c(-c2nc(C(C)C)[nH]c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H28N4O.C2H6/c1-15(2)25-28-18(5)24(29-25)22-11-23(17(4)10-16(22)3)26(31)30-13-21(14-30)20-8-6-19(12-27)7-9-20;1-2/h6-11,15,21H,13-14H2,1-5H3,(H,28,29);1-2H3
InChIKeyBYBUACDZMNUVGH-UHFFFAOYSA-N
MW442.61 g/mol
LogP6.26
Rot. Bonds4

About 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane

4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane (PubChem CID 144872548) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
PubChem CID144872548
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
SMILESCC.Cc1cc(C)c(-c2nc(C(C)C)[nH]c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H28N4O.C2H6/c1-15(2)25-28-18(5)24(29-25)22-11-23(17(4)10-16(22)3)26(31)30-13-21(14-30)20-8-6-19(12-27)7-9-20;1-2/h6-11,15,21H,13-14H2,1-5H3,(H,28,29);1-2H3
InChIKeyBYBUACDZMNUVGH-UHFFFAOYSA-N
XLogP6.26
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
CID 90033569
4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90030114
chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158946453
4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033417
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-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 90066823
4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139453895
[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone
CID 135368754
4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride
CID 158534518
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
[2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone
CID 148598739
4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 123559143

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane?
The IUPAC name of 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane (CID 144872548) is 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane is CC.Cc1cc(C)c(-c2nc(C(C)C)[nH]c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane?
The InChIKey is BYBUACDZMNUVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O.C2H6/c1-15(2)25-28-18(5)24(29-25)22-11-23(17(4)10-16(22)3)26(31)30-13-21(14-30)20-8-6-19(12-27)7-9-20;1-2/h6-11,15,21H,13-14H2,1-5H3,(H,28,29);1-2H3.
What are the key properties of 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane?
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane has a molecular weight of 442.61 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane is sourced from PubChem (CID 144872548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).