2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone

C27H36ClNO2 — CID 57031503

IUPAC2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESCCCN(CCC)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H36ClNO2/c1-3-15-29(16-4-2)19-21-5-9-22(10-6-21)23-11-14-26(30)25(18-23)27(31)17-20-7-12-24(28)13-8-20/h5-10,12-13,23,25-26,30H,3-4,11,14-19H2,1-2H3
InChIKeyQAOXMYAJBWNSFF-UHFFFAOYSA-N
MW442.04 g/mol
LogP6.02
Rot. Bonds10

About 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone

2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone (PubChem CID 57031503) has the molecular formula C27H36ClNO2 and a molecular weight of 442.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
PubChem CID57031503
Molecular FormulaC27H36ClNO2
Molecular Weight442.04 g/mol
Exact Mass441.24
IUPAC Name2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESCCCN(CCC)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H36ClNO2/c1-3-15-29(16-4-2)19-21-5-9-22(10-6-21)23-11-14-26(30)25(18-23)27(31)17-20-7-12-24(28)13-8-20/h5-10,12-13,23,25-26,30H,3-4,11,14-19H2,1-2H3
InChIKeyQAOXMYAJBWNSFF-UHFFFAOYSA-N
XLogP6.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.04
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
CID 57100637
trans-O-(4-chlorophenylacetyl)-4-(4-dimethylaminomethylphenyl)-cyclohexanol
CID 9886451
[4-[4-(Diethylaminomethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 21843691
trans-O-(4-Chlorophenylacetyl)-4-(4-dimethylaminomethylphenyl)-cyclohexanol-hydrochloride
CID 21843695
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-chlorophenyl)propanoate
CID 21843706
[4-[4-[(Dipropylamino)methyl]phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 21843709
[4-[4-(Piperidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 21843712
[4-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 21843728
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 56975416
3-(4-Chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
CID 56988654
(4-Chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57002873
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]butan-1-one
CID 57005149

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone (CID 57031503) is 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone is CCCN(CCC)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The InChIKey is QAOXMYAJBWNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClNO2/c1-3-15-29(16-4-2)19-21-5-9-22(10-6-21)23-11-14-26(30)25(18-23)27(31)17-20-7-12-24(28)13-8-20/h5-10,12-13,23,25-26,30H,3-4,11,14-19H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone has a molecular weight of 442.04 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 57031503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).