1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol

C46H60N4O — CID 69020924

IUPAC1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
SMILESCc1ccc(-c2ccc(C(CN3CCN(C)CC3)C3CCCC(O)(C(CN4CCN(C)CC4)c4ccc(-c5ccc(C)cc5)cc4)C3)cc2)cc1
InChIInChI=1S/C46H60N4O/c1-35-7-11-37(12-8-35)39-15-19-41(20-16-39)44(33-49-28-24-47(3)25-29-49)43-6-5-23-46(51,32-43)45(34-50-30-26-48(4)27-31-50)42-21-17-40(18-22-42)38-13-9-36(2)10-14-38/h7-22,43-45,51H,5-6,23-34H2,1-4H3
InChIKeyYIJVWGAUUHXDOY-UHFFFAOYSA-N
MW685.01 g/mol
LogP7.92
Rot. Bonds10

About 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol

1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol (PubChem CID 69020924) has the molecular formula C46H60N4O and a molecular weight of 685.01 g/mol. Its IUPAC name is 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
PubChem CID69020924
Molecular FormulaC46H60N4O
Molecular Weight685.01 g/mol
Exact Mass684.48
IUPAC Name1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
SMILESCc1ccc(-c2ccc(C(CN3CCN(C)CC3)C3CCCC(O)(C(CN4CCN(C)CC4)c4ccc(-c5ccc(C)cc5)cc4)C3)cc2)cc1
InChIInChI=1S/C46H60N4O/c1-35-7-11-37(12-8-35)39-15-19-41(20-16-39)44(33-49-28-24-47(3)25-29-49)43-6-5-23-46(51,32-43)45(34-50-30-26-48(4)27-31-50)42-21-17-40(18-22-42)38-13-9-36(2)10-14-38/h7-22,43-45,51H,5-6,23-34H2,1-4H3
InChIKeyYIJVWGAUUHXDOY-UHFFFAOYSA-N
XLogP7.92
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol (CID 69020924) is 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol is Cc1ccc(-c2ccc(C(CN3CCN(C)CC3)C3CCCC(O)(C(CN4CCN(C)CC4)c4ccc(-c5ccc(C)cc5)cc4)C3)cc2)cc1.
What is the InChIKey of 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol?
The InChIKey is YIJVWGAUUHXDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N4O/c1-35-7-11-37(12-8-35)39-15-19-41(20-16-39)44(33-49-28-24-47(3)25-29-49)43-6-5-23-46(51,32-43)45(34-50-30-26-48(4)27-31-50)42-21-17-40(18-22-42)38-13-9-36(2)10-14-38/h7-22,43-45,51H,5-6,23-34H2,1-4H3.
What are the key properties of 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol?
1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol has a molecular weight of 685.01 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 69020924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).