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

C22H32N2O2 — CID 16876962

IUPAC1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
SMILESC#CC1(OCC(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
InChIKeyBKDKTFBTJZEBBY-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.52
Rot. Bonds7

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

1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol (PubChem CID 16876962) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
PubChem CID16876962
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
SMILESC#CC1(OCC(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
InChIKeyBKDKTFBTJZEBBY-UHFFFAOYSA-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-Benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine
CID 127026552
1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
1-(4-Benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 12006242
CID 11958898
CID 11958898
1-(4-Benzyl-1-piperazinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 11958907
1-[4-(Diphenylmethyl)-1-piperazinyl]-3-isopropoxy-2-propanol dihydrochloride
CID 16189400
1-Benzyl-4-(3-cyclohexyloxypropyl)piperazine
CID 172459117
1-(Cyclohex-3-en-1-ylmethoxy)-3-(dibenzylamino)propan-2-ol
CID 3152613
1-(4-Benzyl-1-piperazinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 2867090
1-(4-Benzylpiperazin-1-yl)-3-((2-isopropyl-5-methylcyclohexyl)oxy)propan-2-ol dihydrochloride
CID 2867089
1-(4-Benzylpiperazin-1-yl)-3-isopropoxypropan-2-ol dihydrochloride
CID 2938408

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol (CID 16876962) is 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol is C#CC1(OCC(O)CN2CCN(Cc3ccccc3)CC2)CCCCC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol?
The InChIKey is BKDKTFBTJZEBBY-UHFFFAOYSA-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.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol?
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 1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 16876962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).