2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide

C21H30N4O5 — CID 163640259

IUPAC2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C/c1ccccc1O.CN(C)C(=O)CN.Oc1ccccc1O
InChIInChI=1S/C11H14N2O2.C6H6O2.C4H10N2O/c1-13(2)11(15)8-12-7-9-5-3-4-6-10(9)14;7-5-3-1-2-4-6(5)8;1-6(2)4(7)3-5/h3-7,14H,8H2,1-2H3;1-4,7-8H;3,5H2,1-2H3/b12-7+;;
InChIKeyIDQFTAKEBNUJMT-CURPJKDSSA-N
MW418.49 g/mol
LogP1.03
Rot. Bonds4

About 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide

2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide (PubChem CID 163640259) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide
PubChem CID163640259
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C/c1ccccc1O.CN(C)C(=O)CN.Oc1ccccc1O
InChIInChI=1S/C11H14N2O2.C6H6O2.C4H10N2O/c1-13(2)11(15)8-12-7-9-5-3-4-6-10(9)14;7-5-3-1-2-4-6(5)8;1-6(2)4(7)3-5/h3-7,14H,8H2,1-2H3;1-4,7-8H;3,5H2,1-2H3/b12-7+;;
InChIKeyIDQFTAKEBNUJMT-CURPJKDSSA-N
XLogP1.03
TPSA139.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide?
The IUPAC name of 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide (CID 163640259) is 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C/c1ccccc1O.CN(C)C(=O)CN.Oc1ccccc1O.
What is the InChIKey of 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide?
The InChIKey is IDQFTAKEBNUJMT-CURPJKDSSA-N. The full InChI is InChI=1S/C11H14N2O2.C6H6O2.C4H10N2O/c1-13(2)11(15)8-12-7-9-5-3-4-6-10(9)14;7-5-3-1-2-4-6(5)8;1-6(2)4(7)3-5/h3-7,14H,8H2,1-2H3;1-4,7-8H;3,5H2,1-2H3/b12-7+;;.
What are the key properties of 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide?
2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide has a molecular weight of 418.49 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-dimethylacetamide;benzene-1,2-diol;2-[(2-hydroxyphenyl)methylideneamino]-N,N-dimethylacetamide is sourced from PubChem (CID 163640259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).