2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol

C22H35NO — CID 154673155

IUPAC2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CCC(O)C(C(CCN(C(C)C)C(C)C)C2C=CC=CC2)=C1
InChIInChI=1S/C22H35NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-9,11,15-17,19-20,22,24H,10,12-14H2,1-5H3
InChIKeyWWSBVDSJXSIATB-UHFFFAOYSA-N
MW329.53 g/mol
LogP4.88
Rot. Bonds7

About 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol

2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol (PubChem CID 154673155) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol
PubChem CID154673155
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CCC(O)C(C(CCN(C(C)C)C(C)C)C2C=CC=CC2)=C1
InChIInChI=1S/C22H35NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-9,11,15-17,19-20,22,24H,10,12-14H2,1-5H3
InChIKeyWWSBVDSJXSIATB-UHFFFAOYSA-N
XLogP4.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-1-(1,2-dimethyl-6-methylidenepiperidin-4-yl)-4-fluoro-3-[(Z)-prop-1-enyl]hex-3-en-2-ol
CID 143848007
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CID 129668328
6-[6-Methyl-3-[[6-(6-methylcyclohex-2-en-1-yl)cyclohex-2-en-1-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-ol
CID 89935074
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
3-[4-(Cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol
CID 142000888
5-[Cyclohexyl(ethyl)amino]-1-[4-[cyclohexyl(ethyl)amino]cyclohexa-1,5-dien-1-yl]hexan-1-ol
CID 144290653
5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol
CID 163892075
1-[(6R,7R)-7-(azepan-1-yl)-6-methyl-4,4a,5,6,7,8-hexahydro-3H-benzo[7]annulen-3-yl]ethanol
CID 169890582
4-Methoxy-2,3-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-4-(1-methylpyrrolidin-2-yl)butan-1-ol
CID 145577876
(6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol
CID 155712596

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol (CID 154673155) is 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol is CC1=CCC(O)C(C(CCN(C(C)C)C(C)C)C2C=CC=CC2)=C1.
What is the InChIKey of 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is WWSBVDSJXSIATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-9,11,15-17,19-20,22,24H,10,12-14H2,1-5H3.
What are the key properties of 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol?
2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 329.53 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 154673155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).