4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol

C29H34Cl2N2O — CID 154075690

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
SMILESCN1CCN(CC2CC(Cc3c(Cl)cccc3Cl)CCC2(O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H34Cl2N2O/c1-32-13-15-33(16-14-32)20-25-17-21(18-26-27(30)7-4-8-28(26)31)11-12-29(25,34)24-10-9-22-5-2-3-6-23(22)19-24/h2-10,19,21,25,34H,11-18,20H2,1H3
InChIKeyLJFGVPVRGLKELZ-UHFFFAOYSA-N
MW497.51 g/mol
LogP6.24
Rot. Bonds5

About 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol

4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol (PubChem CID 154075690) has the molecular formula C29H34Cl2N2O and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
PubChem CID154075690
Molecular FormulaC29H34Cl2N2O
Molecular Weight497.51 g/mol
Exact Mass496.20
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
SMILESCN1CCN(CC2CC(Cc3c(Cl)cccc3Cl)CCC2(O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H34Cl2N2O/c1-32-13-15-33(16-14-32)20-25-17-21(18-26-27(30)7-4-8-28(26)31)11-12-29(25,34)24-10-9-22-5-2-3-6-23(22)19-24/h2-10,19,21,25,34H,11-18,20H2,1H3
InChIKeyLJFGVPVRGLKELZ-UHFFFAOYSA-N
XLogP6.24
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol (CID 154075690) is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol is CN1CCN(CC2CC(Cc3c(Cl)cccc3Cl)CCC2(O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol?
The InChIKey is LJFGVPVRGLKELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O/c1-32-13-15-33(16-14-32)20-25-17-21(18-26-27(30)7-4-8-28(26)31)11-12-29(25,34)24-10-9-22-5-2-3-6-23(22)19-24/h2-10,19,21,25,34H,11-18,20H2,1H3.
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol?
4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol has a molecular weight of 497.51 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol is sourced from PubChem (CID 154075690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).