1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone

C21H34N2O — CID 144544482

IUPAC1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC(N2CCN(CC(C)CCC=C(C)C)CC2)=CC1
InChIInChI=1S/C21H34N2O/c1-17(2)6-5-7-18(3)16-22-12-14-23(15-13-22)21-10-8-20(9-11-21)19(4)24/h6,8,10-11,18,20H,5,7,9,12-16H2,1-4H3
InChIKeyVRKBNTDSHISAHD-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.04
Rot. Bonds7

About 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone

1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 144544482) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID144544482
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC(N2CCN(CC(C)CCC=C(C)C)CC2)=CC1
InChIInChI=1S/C21H34N2O/c1-17(2)6-5-7-18(3)16-22-12-14-23(15-13-22)21-10-8-20(9-11-21)19(4)24/h6,8,10-11,18,20H,5,7,9,12-16H2,1-4H3
InChIKeyVRKBNTDSHISAHD-UHFFFAOYSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone (CID 144544482) is 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1C=CC(N2CCN(CC(C)CCC=C(C)C)CC2)=CC1.
What is the InChIKey of 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is VRKBNTDSHISAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c1-17(2)6-5-7-18(3)16-22-12-14-23(15-13-22)21-10-8-20(9-11-21)19(4)24/h6,8,10-11,18,20H,5,7,9,12-16H2,1-4H3.
What are the key properties of 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone?
1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 330.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,6-dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 144544482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).