1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C22H34Cl2N2O3 — CID 3039523

IUPAC1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESC#CC1(OCC(O)CN2CCN(c3ccccc3OC)CC2)CCCCC1.Cl.Cl
InChIInChI=1S/C22H32N2O3.2ClH/c1-3-22(11-7-4-8-12-22)27-18-19(25)17-23-13-15-24(16-14-23)20-9-5-6-10-21(20)26-2;;/h1,5-6,9-10,19,25H,4,7-8,11-18H2,2H3;2*1H
InChIKeyPCPXLCJDRCIHIP-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.37
Rot. Bonds7

About 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 3039523) has the molecular formula C22H34Cl2N2O3 and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID3039523
Molecular FormulaC22H34Cl2N2O3
Molecular Weight445.43 g/mol
Exact Mass444.19
IUPAC Name1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESC#CC1(OCC(O)CN2CCN(c3ccccc3OC)CC2)CCCCC1.Cl.Cl
InChIInChI=1S/C22H32N2O3.2ClH/c1-3-22(11-7-4-8-12-22)27-18-19(25)17-23-13-15-24(16-14-23)20-9-5-6-10-21(20)26-2;;/h1,5-6,9-10,19,25H,4,7-8,11-18H2,2H3;2*1H
InChIKeyPCPXLCJDRCIHIP-UHFFFAOYSA-N
XLogP3.37
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844632
1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16876951
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
CID 30726256
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
1-(4-ethylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol;dihydrochloride
CID 16876949
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589226
1-(1-ethynylcyclohexyl)oxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039522
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 3039523) is 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is C#CC1(OCC(O)CN2CCN(c3ccccc3OC)CC2)CCCCC1.Cl.Cl.
What is the InChIKey of 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is PCPXLCJDRCIHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.2ClH/c1-3-22(11-7-4-8-12-22)27-18-19(25)17-23-13-15-24(16-14-23)20-9-5-6-10-21(20)26-2;;/h1,5-6,9-10,19,25H,4,7-8,11-18H2,2H3;2*1H.
What are the key properties of 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 445.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 3039523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).