2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide

C12H17N3O4 — CID 135613453

IUPAC2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CN(C)C)c1ccc(O)c(O)c1O
InChIInChI=1S/C12H17N3O4/c1-7(13-14-10(17)6-15(2)3)8-4-5-9(16)12(19)11(8)18/h4-5,16,18-19H,6H2,1-3H3,(H,14,17)/b13-7+
InChIKeyTXFRVLTYPNFGCY-NTUHNPAUSA-N
MW267.29 g/mol
LogP0.21
Rot. Bonds4

About 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide

2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135613453) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide
PubChem CID135613453
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CN(C)C)c1ccc(O)c(O)c1O
InChIInChI=1S/C12H17N3O4/c1-7(13-14-10(17)6-15(2)3)8-4-5-9(16)12(19)11(8)18/h4-5,16,18-19H,6H2,1-3H3,(H,14,17)/b13-7+
InChIKeyTXFRVLTYPNFGCY-NTUHNPAUSA-N
XLogP0.21
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide (CID 135613453) is 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)CN(C)C)c1ccc(O)c(O)c1O.
What is the InChIKey of 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is TXFRVLTYPNFGCY-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(13-14-10(17)6-15(2)3)8-4-5-9(16)12(19)11(8)18/h4-5,16,18-19H,6H2,1-3H3,(H,14,17)/b13-7+.
What are the key properties of 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide?
2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 267.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135613453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).