(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone

C13H18N2O3 — CID 103957022

IUPAC(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O3/c1-9-8-14(2)5-6-15(9)13(18)10-3-4-11(16)12(17)7-10/h3-4,7,9,16-17H,5-6,8H2,1-2H3
InChIKeyHOKXRCRFUWHBEY-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.87
Rot. Bonds1

About (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone

(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone (PubChem CID 103957022) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
PubChem CID103957022
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O3/c1-9-8-14(2)5-6-15(9)13(18)10-3-4-11(16)12(17)7-10/h3-4,7,9,16-17H,5-6,8H2,1-2H3
InChIKeyHOKXRCRFUWHBEY-UHFFFAOYSA-N
XLogP0.87
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-dimethylpiperazin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 113233774
(3-aminophenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103814619
(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 113358548
(4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877222
[(2R)-2,4-dimethylpiperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 97094162
[(2S)-2,4-dimethylpiperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 97094095
(2,4-dimethylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877125
[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107728737
[(2R)-2,4-dimethylpiperazin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 97094088
(2,4-dimethylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 71877168
1-[4-[(2S)-2,4-dimethylpiperazine-1-carbonyl]-2-methylphenyl]imidazolidin-2-one
CID 97068187
(2,4-dimethylpiperazin-1-yl)-[2-(ethylamino)-4-pyridinyl]methanone
CID 103738174

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone (CID 103957022) is (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone is CC1CN(C)CCN1C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is HOKXRCRFUWHBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-8-14(2)5-6-15(9)13(18)10-3-4-11(16)12(17)7-10/h3-4,7,9,16-17H,5-6,8H2,1-2H3.
What are the key properties of (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 103957022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).