1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride

C28H40Cl2N2O2 — CID 22244113

IUPAC1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
SMILESCCOc1ccccc1N1CCN(CCC(C(=O)C2CCCCC2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C28H38N2O2.2ClH/c1-2-32-27-16-10-9-15-26(27)30-21-19-29(20-22-30)18-17-25(23-11-5-3-6-12-23)28(31)24-13-7-4-8-14-24;;/h3,5-6,9-12,15-16,24-25H,2,4,7-8,13-14,17-22H2,1H3;2*1H
InChIKeyDMKZVODCSZJILN-UHFFFAOYSA-N
MW507.55 g/mol
LogP6.37
Rot. Bonds9

About 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride

1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride (PubChem CID 22244113) has the molecular formula C28H40Cl2N2O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
PubChem CID22244113
Molecular FormulaC28H40Cl2N2O2
Molecular Weight507.55 g/mol
Exact Mass506.25
IUPAC Name1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
SMILESCCOc1ccccc1N1CCN(CCC(C(=O)C2CCCCC2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C28H38N2O2.2ClH/c1-2-32-27-16-10-9-15-26(27)30-21-19-29(20-22-30)18-17-25(23-11-5-3-6-12-23)28(31)24-13-7-4-8-14-24;;/h3,5-6,9-12,15-16,24-25H,2,4,7-8,13-14,17-22H2,1H3;2*1H
InChIKeyDMKZVODCSZJILN-UHFFFAOYSA-N
XLogP6.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 15524030
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2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 10369190
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-N,N-bis(prop-2-ynyl)butanamide
CID 15296377
3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 110185748
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 78815634
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 164929662
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 136548680
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
CID 86795517
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylcyclohexanecarboxamide
CID 139835093
N-[cyclohexyl(phenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride?
The IUPAC name of 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride (CID 22244113) is 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride is CCOc1ccccc1N1CCN(CCC(C(=O)C2CCCCC2)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride?
The InChIKey is DMKZVODCSZJILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2.2ClH/c1-2-32-27-16-10-9-15-26(27)30-21-19-29(20-22-30)18-17-25(23-11-5-3-6-12-23)28(31)24-13-7-4-8-14-24;;/h3,5-6,9-12,15-16,24-25H,2,4,7-8,13-14,17-22H2,1H3;2*1H.
What are the key properties of 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride?
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride has a molecular weight of 507.55 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride is sourced from PubChem (CID 22244113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).