1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol

C20H31ClN2O — CID 11314118

IUPAC1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol
SMILESC[C@H]1CN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)C[C@H](C)N1
InChIInChI=1S/C20H31ClN2O/c1-15-12-23(13-16(2)22-15)14-19(17-7-6-8-18(21)11-17)20(24)9-4-3-5-10-20/h6-8,11,15-16,19,22,24H,3-5,9-10,12-14H2,1-2H3/t15-,16-,19?/m0/s1
InChIKeySBXWKBLGYGJAMJ-NRAVZPKASA-N
MW350.93 g/mol
LogP3.80
Rot. Bonds4

About 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol

1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol (PubChem CID 11314118) has the molecular formula C20H31ClN2O and a molecular weight of 350.93 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol
PubChem CID11314118
Molecular FormulaC20H31ClN2O
Molecular Weight350.93 g/mol
Exact Mass350.21
IUPAC Name1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol
SMILESC[C@H]1CN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)C[C@H](C)N1
InChIInChI=1S/C20H31ClN2O/c1-15-12-23(13-16(2)22-15)14-19(17-7-6-8-18(21)11-17)20(24)9-4-3-5-10-20/h6-8,11,15-16,19,22,24H,3-5,9-10,12-14H2,1-2H3/t15-,16-,19?/m0/s1
InChIKeySBXWKBLGYGJAMJ-NRAVZPKASA-N
XLogP3.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[1-(3-chlorophenyl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]cyclohexan-1-ol
CID 59701265
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 11383887
1-[1-(3-chlorophenyl)-2-morpholin-4-ylethyl]cyclohexan-1-ol
CID 11717448
1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853648
1-[1-(3-chlorophenyl)-2-[4-[(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11330508
1-[1-(3-chlorophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 11443154
2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 59701308
tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68854042
1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
CID 68853180
1-[amino-(3-chlorophenyl)methyl]cyclohexan-1-ol
CID 121281370
5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol
CID 143036814
1-[1-[3-(3,4-dichlorophenyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 16660339

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol (CID 11314118) is 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol is C[C@H]1CN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)C[C@H](C)N1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol?
The InChIKey is SBXWKBLGYGJAMJ-NRAVZPKASA-N. The full InChI is InChI=1S/C20H31ClN2O/c1-15-12-23(13-16(2)22-15)14-19(17-7-6-8-18(21)11-17)20(24)9-4-3-5-10-20/h6-8,11,15-16,19,22,24H,3-5,9-10,12-14H2,1-2H3/t15-,16-,19?/m0/s1.
What are the key properties of 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol?
1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol has a molecular weight of 350.93 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 11314118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).