2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C23H25N3O2 — CID 159116674

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H25N3O2/c24-14-20-15-25-23(26-20)22(27)13-19-7-6-18(16-8-10-28-11-9-16)12-21(19)17-4-2-1-3-5-17/h4,6-7,12,15-16H,1-3,5,8-11,13H2,(H,25,26)
InChIKeyIJKFWXXMRHBTNI-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.56
Rot. Bonds5

About 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 159116674) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID159116674
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H25N3O2/c24-14-20-15-25-23(26-20)22(27)13-19-7-6-18(16-8-10-28-11-9-16)12-21(19)17-4-2-1-3-5-17/h4,6-7,12,15-16H,1-3,5,8-11,13H2,(H,25,26)
InChIKeyIJKFWXXMRHBTNI-UHFFFAOYSA-N
XLogP4.56
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 159116674) is 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is N#Cc1cnc(C(=O)Cc2ccc(C3CCOCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is IJKFWXXMRHBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c24-14-20-15-25-23(26-20)22(27)13-19-7-6-18(16-8-10-28-11-9-16)12-21(19)17-4-2-1-3-5-17/h4,6-7,12,15-16H,1-3,5,8-11,13H2,(H,25,26).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 375.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 159116674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).