1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

C21H32Cl2N2O2 — CID 16876951

IUPAC1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESC#CC1(OCC(O)CN2CCN(c3ccccc3)CC2)CCCCC1.Cl.Cl
InChIInChI=1S/C21H30N2O2.2ClH/c1-2-21(11-7-4-8-12-21)25-18-20(24)17-22-13-15-23(16-14-22)19-9-5-3-6-10-19;;/h1,3,5-6,9-10,20,24H,4,7-8,11-18H2;2*1H
InChIKeyPHRGGFPCAMSDHM-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.37
Rot. Bonds6

About 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 16876951) has the molecular formula C21H32Cl2N2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID16876951
Molecular FormulaC21H32Cl2N2O2
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Name1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESC#CC1(OCC(O)CN2CCN(c3ccccc3)CC2)CCCCC1.Cl.Cl
InChIInChI=1S/C21H30N2O2.2ClH/c1-2-21(11-7-4-8-12-21)25-18-20(24)17-22-13-15-23(16-14-22)19-9-5-3-6-10-19;;/h1,3,5-6,9-10,20,24H,4,7-8,11-18H2;2*1H
InChIKeyPHRGGFPCAMSDHM-UHFFFAOYSA-N
XLogP3.37
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
CID 30726256
1-(1-ethynylcyclohexyl)oxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039522
1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039523
(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844632
1-(4-ethylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol;dihydrochloride
CID 16876949
2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30726265
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(1-ethynylcyclohexyl)oxy-3-(3-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16876933
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 16876951) is 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is C#CC1(OCC(O)CN2CCN(c3ccccc3)CC2)CCCCC1.Cl.Cl.
What is the InChIKey of 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is PHRGGFPCAMSDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.2ClH/c1-2-21(11-7-4-8-12-21)25-18-20(24)17-22-13-15-23(16-14-22)19-9-5-3-6-10-19;;/h1,3,5-6,9-10,20,24H,4,7-8,11-18H2;2*1H.
What are the key properties of 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 415.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 16876951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).