1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one

C22H35NO2 — CID 57173771

IUPAC1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O
InChIInChI=1S/C22H35NO2/c1-16(2)6-5-7-21(24)20-14-19(12-13-22(20)25)18-10-8-17(9-11-18)15-23(3)4/h8-11,16,19-20,22,25H,5-7,12-15H2,1-4H3
InChIKeyGMBDOORCSRSKHF-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.39
Rot. Bonds8

About 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one

1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one (PubChem CID 57173771) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one.

Molecular Properties

Compound Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one
PubChem CID57173771
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O
InChIInChI=1S/C22H35NO2/c1-16(2)6-5-7-21(24)20-14-19(12-13-22(20)25)18-10-8-17(9-11-18)15-23(3)4/h8-11,16,19-20,22,25H,5-7,12-15H2,1-4H3
InChIKeyGMBDOORCSRSKHF-UHFFFAOYSA-N
XLogP4.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one?
The IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one (CID 57173771) is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one.
What is the SMILES notation for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one?
The canonical SMILES for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one is CC(C)CCCC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O.
What is the InChIKey of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one?
The InChIKey is GMBDOORCSRSKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-16(2)6-5-7-21(24)20-14-19(12-13-22(20)25)18-10-8-17(9-11-18)15-23(3)4/h8-11,16,19-20,22,25H,5-7,12-15H2,1-4H3.
What are the key properties of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one?
1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one has a molecular weight of 345.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one is sourced from PubChem (CID 57173771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).