1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride

C19H31Cl3N2O — CID 24895130

IUPAC1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C19H29ClN2O.2ClH/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19;;/h5-7,14,18,23H,2-4,8-13,15H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyKVRIVKGFVFCJEI-JPKZNVRTSA-N
MW409.83 g/mol
LogP4.21
Rot. Bonds4

About 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride

1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 24895130) has the molecular formula C19H31Cl3N2O and a molecular weight of 409.83 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID24895130
Molecular FormulaC19H31Cl3N2O
Molecular Weight409.83 g/mol
Exact Mass408.15
IUPAC Name1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C19H29ClN2O.2ClH/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19;;/h5-7,14,18,23H,2-4,8-13,15H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyKVRIVKGFVFCJEI-JPKZNVRTSA-N
XLogP4.21
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (CID 24895130) is 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is CN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is KVRIVKGFVFCJEI-JPKZNVRTSA-N. The full InChI is InChI=1S/C19H29ClN2O.2ClH/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19;;/h5-7,14,18,23H,2-4,8-13,15H2,1H3;2*1H/t18-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 409.83 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 24895130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).