1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol

C36H59NO — CID 166645752

IUPAC1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol
SMILESC=CC(O)N(C)CC1CCC(C2CCC(c3ccc(C4CCC(CCCCC)CC4)c(CC)c3)CC2)CC1
InChIInChI=1S/C36H59NO/c1-5-8-9-10-27-11-17-33(18-12-27)35-24-23-34(25-29(35)6-2)32-21-19-31(20-22-32)30-15-13-28(14-16-30)26-37(4)36(38)7-3/h7,23-25,27-28,30-33,36,38H,3,5-6,8-22,26H2,1-2,4H3
InChIKeyCDMBTHXDGBXBCK-UHFFFAOYSA-N
MW521.87 g/mol
LogP9.62
Rot. Bonds12

About 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol

1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol (PubChem CID 166645752) has the molecular formula C36H59NO and a molecular weight of 521.87 g/mol. Its IUPAC name is 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol
PubChem CID166645752
Molecular FormulaC36H59NO
Molecular Weight521.87 g/mol
Exact Mass521.46
IUPAC Name1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol
SMILESC=CC(O)N(C)CC1CCC(C2CCC(c3ccc(C4CCC(CCCCC)CC4)c(CC)c3)CC2)CC1
InChIInChI=1S/C36H59NO/c1-5-8-9-10-27-11-17-33(18-12-27)35-24-23-34(25-29(35)6-2)32-21-19-31(20-22-32)30-15-13-28(14-16-30)26-37(4)36(38)7-3/h7,23-25,27-28,30-33,36,38H,3,5-6,8-22,26H2,1-2,4H3
InChIKeyCDMBTHXDGBXBCK-UHFFFAOYSA-N
XLogP9.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.87
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol with MolForge

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Related Compounds

1-[[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]amino]prop-2-en-1-ol
CID 135218760
1-[[4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]amino]prop-2-en-1-ol
CID 135218652
N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide
CID 134244380
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
N-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]prop-2-enamide
CID 134245752
N-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]prop-2-enamide
CID 135214922
N-methyl-N-[[4-(4-pentylcyclohexyl)phenyl]methyl]prop-2-enamide
CID 134245404
N-methyl-N-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]prop-2-enamide
CID 134244992
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-(4-pentylcyclohexyl)-4-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 123873096
4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 145235108
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol?
The IUPAC name of 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol (CID 166645752) is 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol.
What is the SMILES notation for 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol?
The canonical SMILES for 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol is C=CC(O)N(C)CC1CCC(C2CCC(c3ccc(C4CCC(CCCCC)CC4)c(CC)c3)CC2)CC1.
What is the InChIKey of 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol?
The InChIKey is CDMBTHXDGBXBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO/c1-5-8-9-10-27-11-17-33(18-12-27)35-24-23-34(25-29(35)6-2)32-21-19-31(20-22-32)30-15-13-28(14-16-30)26-37(4)36(38)7-3/h7,23-25,27-28,30-33,36,38H,3,5-6,8-22,26H2,1-2,4H3.
What are the key properties of 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol?
1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol has a molecular weight of 521.87 g/mol, XLogP of 9.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol is sourced from PubChem (CID 166645752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).