(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol

C17H24N2O2 — CID 29124487

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H24N2O2/c1-2-12-21-15-17(20)14-19-10-8-18(9-11-19)13-16-6-4-3-5-7-16/h1,3-7,17,20H,8-15H2/t17-/m0/s1
InChIKeyDYKZQWYXUCTRQP-KRWDZBQOSA-N
MW288.39 g/mol
LogP0.81
Rot. Bonds7

About (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol

(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol (PubChem CID 29124487) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
PubChem CID29124487
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H24N2O2/c1-2-12-21-15-17(20)14-19-10-8-18(9-11-19)13-16-6-4-3-5-7-16/h1,3-7,17,20H,8-15H2/t17-/m0/s1
InChIKeyDYKZQWYXUCTRQP-KRWDZBQOSA-N
XLogP0.81
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol
CID 3870393
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
CID 30726256
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
(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-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol
CID 112561170
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
1-(4-benzylpiperazin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 171484955

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol (CID 29124487) is (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol?
The InChIKey is DYKZQWYXUCTRQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-12-21-15-17(20)14-19-10-8-18(9-11-19)13-16-6-4-3-5-7-16/h1,3-7,17,20H,8-15H2/t17-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol?
(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol has a molecular weight of 288.39 g/mol, XLogP of 0.81, 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-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 29124487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).