1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride

C14H22Cl2N2O4 — CID 163483598

IUPAC1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CN1CCN(CCO)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H20N2O4.2ClH/c17-8-7-15-3-5-16(6-4-15)10-14(20)11-1-2-12(18)13(19)9-11;;/h1-2,9,17-19H,3-8,10H2;2*1H
InChIKeyCGQKSBCOXXPXAL-UHFFFAOYSA-N
MW353.25 g/mol
LogP0.73
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride

1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 163483598) has the molecular formula C14H22Cl2N2O4 and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID163483598
Molecular FormulaC14H22Cl2N2O4
Molecular Weight353.25 g/mol
Exact Mass352.10
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CN1CCN(CCO)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H20N2O4.2ClH/c17-8-7-15-3-5-16(6-4-15)10-14(20)11-1-2-12(18)13(19)9-11;;/h1-2,9,17-19H,3-8,10H2;2*1H
InChIKeyCGQKSBCOXXPXAL-UHFFFAOYSA-N
XLogP0.73
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-hydroxyphenyl)ethanone
CID 60680749
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 3328297
1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223621
1-(3-aminophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 82071216
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382
4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]benzonitrile
CID 62025688
1-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223613
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 62025523
2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 62091109
1-(3-fluoro-4-methoxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62023135
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-propylphenyl)ethanone
CID 62024063
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
CID 107223640

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride (CID 163483598) is 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(CN1CCN(CCO)CC1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is CGQKSBCOXXPXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.2ClH/c17-8-7-15-3-5-16(6-4-15)10-14(20)11-1-2-12(18)13(19)9-11;;/h1-2,9,17-19H,3-8,10H2;2*1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride?
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 353.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 163483598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).