(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide

C20H21N3O6 — CID 17384616

IUPAC(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
SMILESCOc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21N3O6/c1-13(9-19(24)21-14-3-8-17-18(10-14)29-12-28-17)22-23-20(25)11-27-16-6-4-15(26-2)5-7-16/h3-8,10H,9,11-12H2,1-2H3,(H,21,24)(H,23,25)/b22-13+
InChIKeyVBHVYLRLBLRXMO-LPYMAVHISA-N
MW399.40 g/mol
LogP2.32
Rot. Bonds8

About (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide

(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide (PubChem CID 17384616) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide.

Molecular Properties

Compound Name(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
PubChem CID17384616
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
SMILESCOc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21N3O6/c1-13(9-19(24)21-14-3-8-17-18(10-14)29-12-28-17)22-23-20(25)11-27-16-6-4-15(26-2)5-7-16/h3-8,10H,9,11-12H2,1-2H3,(H,21,24)(H,23,25)/b22-13+
InChIKeyVBHVYLRLBLRXMO-LPYMAVHISA-N
XLogP2.32
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide 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-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4282772
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
N-(4-bromophenyl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 3543666
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 3105585
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
N-(1,3-benzodioxol-5-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128509
2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3790241
N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide
CID 7369780
N-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyacetamide
CID 7786798
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 5186215

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide?
The IUPAC name of (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide (CID 17384616) is (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide.
What is the SMILES notation for (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide?
The canonical SMILES for (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide is COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide?
The InChIKey is VBHVYLRLBLRXMO-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21N3O6/c1-13(9-19(24)21-14-3-8-17-18(10-14)29-12-28-17)22-23-20(25)11-27-16-6-4-15(26-2)5-7-16/h3-8,10H,9,11-12H2,1-2H3,(H,21,24)(H,23,25)/b22-13+.
What are the key properties of (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide?
(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide has a molecular weight of 399.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide is sourced from PubChem (CID 17384616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).