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

C15H23N3O3 — CID 114344314

IUPAC(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C15H23N3O3/c1-16(2)6-7-17-8-10-18(11-9-17)15(21)12-4-3-5-13(19)14(12)20/h3-5,19-20H,6-11H2,1-2H3
InChIKeyNRIDJQGOSCIPLO-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.42
Rot. Bonds4

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

(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 114344314) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID114344314
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C15H23N3O3/c1-16(2)6-7-17-8-10-18(11-9-17)15(21)12-4-3-5-13(19)14(12)20/h3-5,19-20H,6-11H2,1-2H3
InChIKeyNRIDJQGOSCIPLO-UHFFFAOYSA-N
XLogP0.42
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)ethyl]piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 60712432
(2,3-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 114343978
(4-bromo-2-hydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62890375
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 80710685
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60715997
(2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 115540648
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142
(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114344301
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916616
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114343086
(2,4-diaminophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62887479
(2-bromofuran-3-yl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 106853905

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 114344314) is (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is CN(C)CCN1CCN(C(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is NRIDJQGOSCIPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-16(2)6-7-17-8-10-18(11-9-17)15(21)12-4-3-5-13(19)14(12)20/h3-5,19-20H,6-11H2,1-2H3.
What are the key properties of (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 293.37 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 114344314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).