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1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol

C21H32N2O — CID 143037017

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
SMILESC=CC1=CC(C(CN2CCNCC2)C2(O)CCCCC2)=CC=CC1
InChIInChI=1S/C21H32N2O/c1-2-18-8-4-5-9-19(16-18)20(17-23-14-12-22-13-15-23)21(24)10-6-3-7-11-21/h2,4-5,9,16,20,22,24H,1,3,6-8,10-15,17H2
InChIKeyQKSBWJRQBATEGO-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.20
Rot. Bonds5

About 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol

1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol (PubChem CID 143037017) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
PubChem CID143037017
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
SMILESC=CC1=CC(C(CN2CCNCC2)C2(O)CCCCC2)=CC=CC1
InChIInChI=1S/C21H32N2O/c1-2-18-8-4-5-9-19(16-18)20(17-23-14-12-22-13-15-23)21(24)10-6-3-7-11-21/h2,4-5,9,16,20,22,24H,1,3,6-8,10-15,17H2
InChIKeyQKSBWJRQBATEGO-UHFFFAOYSA-N
XLogP3.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol (CID 143037017) is 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol is C=CC1=CC(C(CN2CCNCC2)C2(O)CCCCC2)=CC=CC1.
What is the InChIKey of 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The InChIKey is QKSBWJRQBATEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-2-18-8-4-5-9-19(16-18)20(17-23-14-12-22-13-15-23)21(24)10-6-3-7-11-21/h2,4-5,9,16,20,22,24H,1,3,6-8,10-15,17H2.
What are the key properties of 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol has a molecular weight of 328.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol is sourced from PubChem (CID 143037017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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