(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol

C24H34N2O3 — CID 7150300

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
SMILESCc1cccc(C)c1OCCOC[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34N2O3/c1-20-7-6-8-21(2)24(20)29-16-15-28-19-23(27)18-26-13-11-25(12-14-26)17-22-9-4-3-5-10-22/h3-10,23,27H,11-19H2,1-2H3/t23-/m0/s1
InChIKeyJWCNPBXBVWGWBF-QHCPKHFHSA-N
MW398.55 g/mol
LogP2.88
Rot. Bonds10

About (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol

(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol (PubChem CID 7150300) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
PubChem CID7150300
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
SMILESCc1cccc(C)c1OCCOC[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34N2O3/c1-20-7-6-8-21(2)24(20)29-16-15-28-19-23(27)18-26-13-11-25(12-14-26)17-22-9-4-3-5-10-22/h3-10,23,27H,11-19H2,1-2H3/t23-/m0/s1
InChIKeyJWCNPBXBVWGWBF-QHCPKHFHSA-N
XLogP2.88
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150298
(1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol
CID 34886896
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]piperazine
CID 11278783
1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 91670379
1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18865075
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
CID 29124487
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 9498868

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol (CID 7150300) is (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol is Cc1cccc(C)c1OCCOC[C@@H](O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol?
The InChIKey is JWCNPBXBVWGWBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-20-7-6-8-21(2)24(20)29-16-15-28-19-23(27)18-26-13-11-25(12-14-26)17-22-9-4-3-5-10-22/h3-10,23,27H,11-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol?
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol has a molecular weight of 398.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 7150300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).