3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol

C21H33NO — CID 142000888

IUPAC3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol
SMILESOC(CCN1CCC(CC2=CC=CCC2)CC1)C1=CCCCC1
InChIInChI=1S/C21H33NO/c23-21(20-9-5-2-6-10-20)13-16-22-14-11-19(12-15-22)17-18-7-3-1-4-8-18/h1,3,7,9,19,21,23H,2,4-6,8,10-17H2
InChIKeyAROCHJHOGDWYSF-UHFFFAOYSA-N
MW315.50 g/mol
LogP4.62
Rot. Bonds6

About 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol

3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol (PubChem CID 142000888) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol
PubChem CID142000888
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol
SMILESOC(CCN1CCC(CC2=CC=CCC2)CC1)C1=CCCCC1
InChIInChI=1S/C21H33NO/c23-21(20-9-5-2-6-10-20)13-16-22-14-11-19(12-15-22)17-18-7-3-1-4-8-18/h1,3,7,9,19,21,23H,2,4-6,8,10-17H2
InChIKeyAROCHJHOGDWYSF-UHFFFAOYSA-N
XLogP4.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol
CID 142017587
n-Propyl-6-hydroxy-octahydrobenzo(g)quinoline
CID 129668328
3-(2-Piperidin-1-ylethyl)-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 21316438
(2S,3S)-3-(2-piperidin-1-ylethyl)-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 53925472
3-Azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1,8,13(22),15,17-pentaen-12-ol
CID 68121617
[3-(4-Ethylcyclohex-3-en-1-yl)cyclohex-3-en-1-yl]-piperidin-1-ylmethanol
CID 68341262
(2R,3R)-3-(2-piperidin-1-ylethyl)-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 70608060
4-[1-(Cyclohexylmethyl)piperidin-4-yl]cyclohexa-2,4-dien-1-ol
CID 89956404
1-[4-[(1-Cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol
CID 123280097
6-[2-(Diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol
CID 129196177
Ethane;1-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)piperidin-4-ol;1-methylpiperidin-4-ol
CID 144112917
2-[1-Cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol
CID 154673155

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol?
The IUPAC name of 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol (CID 142000888) is 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol.
What is the SMILES notation for 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol?
The canonical SMILES for 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol is OC(CCN1CCC(CC2=CC=CCC2)CC1)C1=CCCCC1.
What is the InChIKey of 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol?
The InChIKey is AROCHJHOGDWYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO/c23-21(20-9-5-2-6-10-20)13-16-22-14-11-19(12-15-22)17-18-7-3-1-4-8-18/h1,3,7,9,19,21,23H,2,4-6,8,10-17H2.
What are the key properties of 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol?
3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol has a molecular weight of 315.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol is sourced from PubChem (CID 142000888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).