2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

C25H35N3O2 — CID 157291856

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C(C)(C)NCCO)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H35N3O2/c1-17-16-26-23(28-17)22(30)14-19-6-7-20(25(4,5)27-12-13-29)15-21(19)18-8-10-24(2,3)11-9-18/h6-8,15-16,27,29H,9-14H2,1-5H3,(H,26,28)
InChIKeyCFDYJUXPYWTALQ-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.55
Rot. Bonds8

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (PubChem CID 157291856) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
PubChem CID157291856
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C(C)(C)NCCO)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H35N3O2/c1-17-16-26-23(28-17)22(30)14-19-6-7-20(25(4,5)27-12-13-29)15-21(19)18-8-10-24(2,3)11-9-18/h6-8,15-16,27,29H,9-14H2,1-5H3,(H,26,28)
InChIKeyCFDYJUXPYWTALQ-UHFFFAOYSA-N
XLogP4.55
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (CID 157291856) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc(C(C)(C)NCCO)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The InChIKey is CFDYJUXPYWTALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-17-16-26-23(28-17)22(30)14-19-6-7-20(25(4,5)27-12-13-29)15-21(19)18-8-10-24(2,3)11-9-18/h6-8,15-16,27,29H,9-14H2,1-5H3,(H,26,28).
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone has a molecular weight of 409.57 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 157291856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).