4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol

C18H22N2O4 — CID 10381970

IUPAC4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
SMILESOc1ccc(CN2CCN(Cc3ccc(O)c(O)c3)CC2)cc1O
InChIInChI=1S/C18H22N2O4/c21-15-3-1-13(9-17(15)23)11-19-5-7-20(8-6-19)12-14-2-4-16(22)18(24)10-14/h1-4,9-10,21-24H,5-8,11-12H2
InChIKeyRZVVRFNMKLAHQP-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.83
Rot. Bonds4

About 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol

4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol (PubChem CID 10381970) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
PubChem CID10381970
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
SMILESOc1ccc(CN2CCN(Cc3ccc(O)c(O)c3)CC2)cc1O
InChIInChI=1S/C18H22N2O4/c21-15-3-1-13(9-17(15)23)11-19-5-7-20(8-6-19)12-14-2-4-16(22)18(24)10-14/h1-4,9-10,21-24H,5-8,11-12H2
InChIKeyRZVVRFNMKLAHQP-UHFFFAOYSA-N
XLogP1.83
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.83
H-Bond Donors ≤ 54
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

4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,2-diol
CID 118737764
4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol
CID 57253263
2-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 115280835
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
5-(azepan-1-ylmethyl)-2-bromophenol
CID 117220063
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
CID 47003390
[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone
CID 71188810
2-amino-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 62776718
2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol
CID 115282413

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol (CID 10381970) is 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol is Oc1ccc(CN2CCN(Cc3ccc(O)c(O)c3)CC2)cc1O.
What is the InChIKey of 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The InChIKey is RZVVRFNMKLAHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-15-3-1-13(9-17(15)23)11-19-5-7-20(8-6-19)12-14-2-4-16(22)18(24)10-14/h1-4,9-10,21-24H,5-8,11-12H2.
What are the key properties of 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol?
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 330.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 10381970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).