N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate

C16H18N2O6 — CID 139077599

IUPACN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate
SMILESCOc1ccc(OC)c(/C=N/NC(=O)c2ccc(O)c(O)c2)c1.O
InChIInChI=1S/C16H16N2O5.H2O/c1-22-12-4-6-15(23-2)11(7-12)9-17-18-16(21)10-3-5-13(19)14(20)8-10;/h3-9,19-20H,1-2H3,(H,18,21);1H2/b17-9+;
InChIKeyDCOCEPRPQFOHAT-WWIHJBQESA-N
MW334.33 g/mol
LogP1.05
Rot. Bonds5

About N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate (PubChem CID 139077599) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate
PubChem CID139077599
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate
SMILESCOc1ccc(OC)c(/C=N/NC(=O)c2ccc(O)c(O)c2)c1.O
InChIInChI=1S/C16H16N2O5.H2O/c1-22-12-4-6-15(23-2)11(7-12)9-17-18-16(21)10-3-5-13(19)14(20)8-10;/h3-9,19-20H,1-2H3,(H,18,21);1H2/b17-9+;
InChIKeyDCOCEPRPQFOHAT-WWIHJBQESA-N
XLogP1.05
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,5-dimethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 4193667
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 6026549
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 5391556
4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate
CID 139084206
methyl N-[(2,5-dimethoxyphenyl)methylideneamino]carbamate
CID 5087461
N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 939992
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 139085490
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5065376
N-[(3,4-dihydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 4056523
4-tert-butyl-N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 135613078
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 4304772

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate?
The IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate (CID 139077599) is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate.
What is the SMILES notation for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate?
The canonical SMILES for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate is COc1ccc(OC)c(/C=N/NC(=O)c2ccc(O)c(O)c2)c1.O.
What is the InChIKey of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate?
The InChIKey is DCOCEPRPQFOHAT-WWIHJBQESA-N. The full InChI is InChI=1S/C16H16N2O5.H2O/c1-22-12-4-6-15(23-2)11(7-12)9-17-18-16(21)10-3-5-13(19)14(20)8-10;/h3-9,19-20H,1-2H3,(H,18,21);1H2/b17-9+;.
What are the key properties of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate?
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate has a molecular weight of 334.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate is sourced from PubChem (CID 139077599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).