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

C46H62Cl2N4O — CID 69020923

IUPAC1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCc1ccc(-c2ccc(C(CN3CCN(C)CC3)C3CCCC(O)(C(CN4CCN(C)CC4)c4ccc(-c5ccc(C)cc5)cc4)C3)cc2)cc1.Cl.Cl
InChIInChI=1S/C46H60N4O.2ClH/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;2*1H
InChIKeyIVLZBHXXWCKGJP-UHFFFAOYSA-N
MW757.94 g/mol
LogP8.76
Rot. Bonds10

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

1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 69020923) has the molecular formula C46H62Cl2N4O and a molecular weight of 757.94 g/mol. Its IUPAC name is 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID69020923
Molecular FormulaC46H62Cl2N4O
Molecular Weight757.94 g/mol
Exact Mass756.43
IUPAC Name1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCc1ccc(-c2ccc(C(CN3CCN(C)CC3)C3CCCC(O)(C(CN4CCN(C)CC4)c4ccc(-c5ccc(C)cc5)cc4)C3)cc2)cc1.Cl.Cl
InChIInChI=1S/C46H60N4O.2ClH/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;2*1H
InChIKeyIVLZBHXXWCKGJP-UHFFFAOYSA-N
XLogP8.76
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride with MolForge

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Related Compounds

1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 69020924
4-methyl-1-[1-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 143036918
1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol
CID 11441641
1-[(1R)-1-(5-chlorothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 68855417
1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 68855618
4-[4-[1-(1-hydroxycyclohexyl)-2-piperazin-1-ylethyl]phenyl]benzonitrile;dihydrochloride
CID 68853707
(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol
CID 143037709
1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
CID 68853180
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanamine
CID 43211438
1-[1-[4-(3,5-dichlorophenyl)phenyl]-2-piperazin-1-ylethyl]cyclobutan-1-ol
CID 11361736
1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol
CID 59701240
1-[2-(4-methylpiperazin-1-yl)-1-[4-(2-naphthalen-1-ylethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701292

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;dihydrochloride?
The IUPAC name of 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (CID 69020923) is 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is Cc1ccc(-c2ccc(C(CN3CCN(C)CC3)C3CCCC(O)(C(CN4CCN(C)CC4)c4ccc(-c5ccc(C)cc5)cc4)C3)cc2)cc1.Cl.Cl.
What is the InChIKey of 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is IVLZBHXXWCKGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N4O.2ClH/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;2*1H.
What are the key properties of 1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 757.94 g/mol, XLogP of 8.76, 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;dihydrochloride is sourced from PubChem (CID 69020923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).