[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate

C17H18N2O6 — CID 23742067

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C17H18N2O6/c1-19(2)12-5-3-11(4-6-12)18-15(22)9-25-17(24)10-7-13(20)16(23)14(21)8-10/h3-8,20-21,23H,9H2,1-2H3,(H,18,22)
InChIKeyXGUCDHRTIGGIHM-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.66
Rot. Bonds5

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate (PubChem CID 23742067) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
PubChem CID23742067
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C17H18N2O6/c1-19(2)12-5-3-11(4-6-12)18-15(22)9-25-17(24)10-7-13(20)16(23)14(21)8-10/h3-8,20-21,23H,9H2,1-2H3,(H,18,22)
InChIKeyXGUCDHRTIGGIHM-UHFFFAOYSA-N
XLogP1.66
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23964545
[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate
CID 40673339
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7149734
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate (CID 23742067) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate is CN(C)c1ccc(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The InChIKey is XGUCDHRTIGGIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-19(2)12-5-3-11(4-6-12)18-15(22)9-25-17(24)10-7-13(20)16(23)14(21)8-10/h3-8,20-21,23H,9H2,1-2H3,(H,18,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 346.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 23742067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).