methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C22H19N3O6 — CID 126229949

IUPACmethyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)CNc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C22H19N3O6/c1-28-22(27)17-5-3-2-4-16(17)18-9-7-15(31-18)11-24-25-21(26)12-23-14-6-8-19-20(10-14)30-13-29-19/h2-11,23H,12-13H2,1H3,(H,25,26)/b24-11-
InChIKeyIUHXUVVBWGZBKT-MYKKPKGFSA-N
MW421.41 g/mol
LogP3.02
Rot. Bonds7

About methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126229949) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126229949
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Namemethyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)CNc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C22H19N3O6/c1-28-22(27)17-5-3-2-4-16(17)18-9-7-15(31-18)11-24-25-21(26)12-23-14-6-8-19-20(10-14)30-13-29-19/h2-11,23H,12-13H2,1H3,(H,25,26)/b24-11-
InChIKeyIUHXUVVBWGZBKT-MYKKPKGFSA-N
XLogP3.02
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate 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

methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126089064
3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 93478300
methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126254581
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126088791
methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 135589177
methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109041308
methyl 2-[5-[(benzenesulfonylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3429984
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3940374
2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 46738470

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126229949) is methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)CNc2ccc3c(c2)OCO3)o1.
What is the InChIKey of methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is IUHXUVVBWGZBKT-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-28-22(27)17-5-3-2-4-16(17)18-9-7-15(31-18)11-24-25-21(26)12-23-14-6-8-19-20(10-14)30-13-29-19/h2-11,23H,12-13H2,1H3,(H,25,26)/b24-11-.
What are the key properties of methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 421.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126229949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).