1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol

C18H29ClN2O — CID 163459898

IUPAC1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
SMILESOC1(C(CN2CCNCC2)C2C=C(Cl)C=CC2)CCCCC1
InChIInChI=1S/C18H29ClN2O/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18/h4,6,13,15,17,20,22H,1-3,5,7-12,14H2
InChIKeyBNRCCMXCECLGSH-UHFFFAOYSA-N
MW324.90 g/mol
LogP2.90
Rot. Bonds4

About 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol

1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol (PubChem CID 163459898) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
PubChem CID163459898
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
SMILESOC1(C(CN2CCNCC2)C2C=C(Cl)C=CC2)CCCCC1
InChIInChI=1S/C18H29ClN2O/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18/h4,6,13,15,17,20,22H,1-3,5,7-12,14H2
InChIKeyBNRCCMXCECLGSH-UHFFFAOYSA-N
XLogP2.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol
CID 143036735
1-[1-(6-Ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 143037017
1-[(3E,5Z,7E)-7-chloro-1-[4-(cyclopropylmethyl)piperazin-1-yl]nona-3,5,7-trien-2-yl]cyclohexan-1-ol
CID 143037734

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol (CID 163459898) is 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol is OC1(C(CN2CCNCC2)C2C=C(Cl)C=CC2)CCCCC1.
What is the InChIKey of 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The InChIKey is BNRCCMXCECLGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18/h4,6,13,15,17,20,22H,1-3,5,7-12,14H2.
What are the key properties of 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol has a molecular weight of 324.90 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol is sourced from PubChem (CID 163459898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).