(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone

C15H22N2O3 — CID 114344301

IUPAC(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)CN1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C15H22N2O3/c1-11(2)10-16-6-8-17(9-7-16)15(20)12-4-3-5-13(18)14(12)19/h3-5,11,18-19H,6-10H2,1-2H3
InChIKeyCWWWOODVCQRFIT-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.51
Rot. Bonds3

About (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone

(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 114344301) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID114344301
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)CN1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C15H22N2O3/c1-11(2)10-16-6-8-17(9-7-16)15(20)12-4-3-5-13(18)14(12)19/h3-5,11,18-19H,6-10H2,1-2H3
InChIKeyCWWWOODVCQRFIT-UHFFFAOYSA-N
XLogP1.51
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.51
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

[4-(2-methylpropyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 70229346
(2,3-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 114343978
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
(4-hydroxy-2-methylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 103863563
(5-fluoro-2-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 79882938
(4-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 4740722
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114343086
(2-amino-5-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107074618
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345026
(2-bromo-4-fluorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60698441
(2,5-dibromophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114371674

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 114344301) is (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is CC(C)CN1CCN(C(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is CWWWOODVCQRFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)10-16-6-8-17(9-7-16)15(20)12-4-3-5-13(18)14(12)19/h3-5,11,18-19H,6-10H2,1-2H3.
What are the key properties of (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 278.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 114344301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).