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

C22H32N2O3 — CID 30844632

IUPAC(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESC#CC1(OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)CCCCC1
InChIInChI=1S/C22H32N2O3/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/t19-/m0/s1
InChIKeyUWDDRCRFIZGSCD-IBGZPJMESA-N
MW372.51 g/mol
LogP2.53
Rot. Bonds7

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

(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 30844632) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID30844632
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESC#CC1(OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)CCCCC1
InChIInChI=1S/C22H32N2O3/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/t19-/m0/s1
InChIKeyUWDDRCRFIZGSCD-IBGZPJMESA-N
XLogP2.53
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.53
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

1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039523
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-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
1-(1-ethynylcyclohexyl)oxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039522
1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 30844632) is (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is C#CC1(OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)CCCCC1.
What is the InChIKey of (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is UWDDRCRFIZGSCD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N2O3/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/t19-/m0/s1.
What are the key properties of (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 372.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 30844632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).