2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide

C12H17N3O5 — CID 166986771

IUPAC2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(N)CO)cc(OC)c1O
InChIInChI=1S/C12H17N3O5/c1-19-9-3-7(4-10(20-2)11(9)17)5-14-15-12(18)8(13)6-16/h3-5,8,16-17H,6,13H2,1-2H3,(H,15,18)/b14-5+
InChIKeyJQCDSZVHMXXLFN-LHHJGKSTSA-N
MW283.28 g/mol
LogP-0.82
Rot. Bonds6

About 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide

2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide (PubChem CID 166986771) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide
PubChem CID166986771
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(N)CO)cc(OC)c1O
InChIInChI=1S/C12H17N3O5/c1-19-9-3-7(4-10(20-2)11(9)17)5-14-15-12(18)8(13)6-16/h3-5,8,16-17H,6,13H2,1-2H3,(H,15,18)/b14-5+
InChIKeyJQCDSZVHMXXLFN-LHHJGKSTSA-N
XLogP-0.82
TPSA126.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 164718436
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
(2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide
CID 166986656
4-(aminomethyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 135691055
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 4613263
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136886967
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
(2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 870531
2-amino-3-hydroxy-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 136987961

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide (CID 166986771) is 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)C(N)CO)cc(OC)c1O.
What is the InChIKey of 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is JQCDSZVHMXXLFN-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-19-9-3-7(4-10(20-2)11(9)17)5-14-15-12(18)8(13)6-16/h3-5,8,16-17H,6,13H2,1-2H3,(H,15,18)/b14-5+.
What are the key properties of 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide?
2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 283.28 g/mol, XLogP of -0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 166986771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).