(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol

C22H32N2O2 — CID 30726256

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
SMILESC#CC1(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)CCCCC1
InChIInChI=1S/C22H32N2O2/c1-2-22(11-7-4-8-12-22)26-19-21(25)18-24-15-13-23(14-16-24)17-20-9-5-3-6-10-20/h1,3,5-6,9-10,21,25H,4,7-8,11-19H2/t21-/m0/s1
InChIKeyBKDKTFBTJZEBBY-NRFANRHFSA-N
MW356.51 g/mol
LogP2.52
Rot. Bonds7

About (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol

(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol (PubChem CID 30726256) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
PubChem CID30726256
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
SMILESC#CC1(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)CCCCC1
InChIInChI=1S/C22H32N2O2/c1-2-22(11-7-4-8-12-22)26-19-21(25)18-24-15-13-23(14-16-24)17-20-9-5-3-6-10-20/h1,3,5-6,9-10,21,25H,4,7-8,11-19H2/t21-/m0/s1
InChIKeyBKDKTFBTJZEBBY-NRFANRHFSA-N
XLogP2.52
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16876951
(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844632
1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039523
(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
CID 29124487
1-(4-ethylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol;dihydrochloride
CID 16876949
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
1-(1-ethynylcyclohexyl)oxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039522
2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30726265
1-(4-benzylpiperazin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 171484955
1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol (CID 30726256) is (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol is C#CC1(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)CCCCC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol?
The InChIKey is BKDKTFBTJZEBBY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-2-22(11-7-4-8-12-22)26-19-21(25)18-24-15-13-23(14-16-24)17-20-9-5-3-6-10-20/h1,3,5-6,9-10,21,25H,4,7-8,11-19H2/t21-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol?
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol has a molecular weight of 356.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 30726256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).