1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol

C24H39NO2 — CID 123280097

IUPAC1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol
SMILESCCCC(CO)CCC(O)C1=CCC(C=C2CCN(C3CCC3)CC2)C=C1
InChIInChI=1S/C24H39NO2/c1-2-4-21(18-26)9-12-24(27)22-10-7-19(8-11-22)17-20-13-15-25(16-14-20)23-5-3-6-23/h7,10-11,17,19,21,23-24,26-27H,2-6,8-9,12-16,18H2,1H3
InChIKeyIBAWOAQSMPPTJE-UHFFFAOYSA-N
MW373.58 g/mol
LogP4.61
Rot. Bonds9

About 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol

1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol (PubChem CID 123280097) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol.

Molecular Properties

Compound Name1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol
PubChem CID123280097
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol
SMILESCCCC(CO)CCC(O)C1=CCC(C=C2CCN(C3CCC3)CC2)C=C1
InChIInChI=1S/C24H39NO2/c1-2-4-21(18-26)9-12-24(27)22-10-7-19(8-11-22)17-20-13-15-25(16-14-20)23-5-3-6-23/h7,10-11,17,19,21,23-24,26-27H,2-6,8-9,12-16,18H2,1H3
InChIKeyIBAWOAQSMPPTJE-UHFFFAOYSA-N
XLogP4.61
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(1-Cyclobutylpiperidin-4-ylidene)methyl]cyclohepta-1,3,5-trien-1-yl]-4-(methoxymethyl)cyclohexan-1-ol
CID 123293406
6-(1-Cyclobutylpiperidin-4-ylidene)-1-cyclopentyl-2,5-dimethylhexa-2,4-dien-1-ol
CID 123726167
1-[4-[(1-Cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol
CID 123782771
3-[4-(Cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol
CID 142000888
2-[1-Cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol
CID 154673155
5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol
CID 167028383

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol?
The IUPAC name of 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol (CID 123280097) is 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol.
What is the SMILES notation for 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol?
The canonical SMILES for 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol is CCCC(CO)CCC(O)C1=CCC(C=C2CCN(C3CCC3)CC2)C=C1.
What is the InChIKey of 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol?
The InChIKey is IBAWOAQSMPPTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO2/c1-2-4-21(18-26)9-12-24(27)22-10-7-19(8-11-22)17-20-13-15-25(16-14-20)23-5-3-6-23/h7,10-11,17,19,21,23-24,26-27H,2-6,8-9,12-16,18H2,1H3.
What are the key properties of 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol?
1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol has a molecular weight of 373.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol is sourced from PubChem (CID 123280097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).