1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride

C31H42Cl2N2O3 — CID 68855415

IUPAC1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCOc1cc(C(CN2CCN(C)CC2)C2(O)CCCCC2)ccc1OCc1ccc2ccccc2c1.Cl.Cl
InChIInChI=1S/C31H40N2O3.2ClH/c1-32-16-18-33(19-17-32)22-28(31(34)14-6-3-7-15-31)27-12-13-29(30(21-27)35-2)36-23-24-10-11-25-8-4-5-9-26(25)20-24;;/h4-5,8-13,20-21,28,34H,3,6-7,14-19,22-23H2,1-2H3;2*1H
InChIKeyYIBSEYMODNYSRG-UHFFFAOYSA-N
MW561.59 g/mol
LogP6.30
Rot. Bonds8

About 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride

1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68855415) has the molecular formula C31H42Cl2N2O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID68855415
Molecular FormulaC31H42Cl2N2O3
Molecular Weight561.59 g/mol
Exact Mass560.26
IUPAC Name1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCOc1cc(C(CN2CCN(C)CC2)C2(O)CCCCC2)ccc1OCc1ccc2ccccc2c1.Cl.Cl
InChIInChI=1S/C31H40N2O3.2ClH/c1-32-16-18-33(19-17-32)22-28(31(34)14-6-3-7-15-31)27-12-13-29(30(21-27)35-2)36-23-24-10-11-25-8-4-5-9-26(25)20-24;;/h4-5,8-13,20-21,28,34H,3,6-7,14-19,22-23H2,1-2H3;2*1H
InChIKeyYIBSEYMODNYSRG-UHFFFAOYSA-N
XLogP6.30
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 11442112
1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 68855618
1-(2-morpholin-4-yl-1-naphthalen-2-ylethyl)cyclohexan-1-ol;hydrochloride
CID 68855549
1-[1-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 68855014
1-methyl-4-(1-naphthalen-2-yl-2-piperazin-1-ylethyl)piperidin-4-ol;dihydrochloride
CID 68852175
1-[1-(3-fluoro-4-phenylmethoxyphenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 68851913
1-[2-(4-methylpiperazin-1-yl)-1-[4-(2-naphthalen-1-ylethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701292
1-[1-(3-chlorophenyl)-2-[4-[(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11330508
1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol
CID 59701240
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
1-(2-morpholin-4-yl-1-naphthalen-2-ylethyl)cyclobutan-1-ol
CID 59701242
1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 59701176

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (CID 68855415) is 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is COc1cc(C(CN2CCN(C)CC2)C2(O)CCCCC2)ccc1OCc1ccc2ccccc2c1.Cl.Cl.
What is the InChIKey of 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is YIBSEYMODNYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3.2ClH/c1-32-16-18-33(19-17-32)22-28(31(34)14-6-3-7-15-31)27-12-13-29(30(21-27)35-2)36-23-24-10-11-25-8-4-5-9-26(25)20-24;;/h4-5,8-13,20-21,28,34H,3,6-7,14-19,22-23H2,1-2H3;2*1H.
What are the key properties of 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 561.59 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68855415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).