1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one

C36H54Cl2N4O — CID 157191932

IUPAC1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)CC1.CCC1CCC(N2CCN(c3ccccc3Cl)CC2)CC1.Clc1ccccc1N1CCNCC1
InChIInChI=1S/C18H27ClN2.C10H13ClN2.C8H14O/c1-2-15-7-9-16(10-8-15)20-11-13-21(14-12-20)18-6-4-3-5-17(18)19;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-2-7-3-5-8(9)6-4-7/h3-6,15-16H,2,7-14H2,1H3;1-4,12H,5-8H2;7H,2-6H2,1H3
InChIKeyAPUKIRBQNPISDY-UHFFFAOYSA-N
MW629.76 g/mol
LogP8.34
Rot. Bonds5

About 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one

1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one (PubChem CID 157191932) has the molecular formula C36H54Cl2N4O and a molecular weight of 629.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one
PubChem CID157191932
Molecular FormulaC36H54Cl2N4O
Molecular Weight629.76 g/mol
Exact Mass628.37
IUPAC Name1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)CC1.CCC1CCC(N2CCN(c3ccccc3Cl)CC2)CC1.Clc1ccccc1N1CCNCC1
InChIInChI=1S/C18H27ClN2.C10H13ClN2.C8H14O/c1-2-15-7-9-16(10-8-15)20-11-13-21(14-12-20)18-6-4-3-5-17(18)19;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-2-7-3-5-8(9)6-4-7/h3-6,15-16H,2,7-14H2,1H3;1-4,12H,5-8H2;7H,2-6H2,1H3
InChIKeyAPUKIRBQNPISDY-UHFFFAOYSA-N
XLogP8.34
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one?
The IUPAC name of 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one (CID 157191932) is 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one is CCC1CCC(=O)CC1.CCC1CCC(N2CCN(c3ccccc3Cl)CC2)CC1.Clc1ccccc1N1CCNCC1.
What is the InChIKey of 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one?
The InChIKey is APUKIRBQNPISDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2.C10H13ClN2.C8H14O/c1-2-15-7-9-16(10-8-15)20-11-13-21(14-12-20)18-6-4-3-5-17(18)19;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-2-7-3-5-8(9)6-4-7/h3-6,15-16H,2,7-14H2,1H3;1-4,12H,5-8H2;7H,2-6H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one?
1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one has a molecular weight of 629.76 g/mol, XLogP of 8.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine;1-(2-chlorophenyl)piperazine;4-ethylcyclohexan-1-one is sourced from PubChem (CID 157191932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).