N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C25H21N3O6 — CID 135497987

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1O
InChIInChI=1S/C25H21N3O6/c1-32-22-13-17(7-9-20(22)29)14-26-28-25(31)19(27-24(30)18-5-3-2-4-6-18)11-16-8-10-21-23(12-16)34-15-33-21/h2-14,29H,15H2,1H3,(H,27,30)(H,28,31)/b19-11+,26-14+
InChIKeyABURDUMLEUCKOY-LABBUYSVSA-N
MW459.46 g/mol
LogP3.05
Rot. Bonds7

About N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135497987) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135497987
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1O
InChIInChI=1S/C25H21N3O6/c1-32-22-13-17(7-9-20(22)29)14-26-28-25(31)19(27-24(30)18-5-3-2-4-6-18)11-16-8-10-21-23(12-16)34-15-33-21/h2-14,29H,15H2,1H3,(H,27,30)(H,28,31)/b19-11+,26-14+
InChIKeyABURDUMLEUCKOY-LABBUYSVSA-N
XLogP3.05
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide 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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135576617
N-(Benzo[1,3]dioxol-5-ylmethylene-hydrazinocarbonylmethyl)-2-methoxy-benzamide
CID 6870706
N-(Benzo[1,3]dioxol-5-ylmethylene-hydrazinocarbonylmethyl)-2-fluoro-benzamide
CID 9592219
N-(1-{[2-(4-hydroxy-3,5-dimethoxybenzylidene)hydrazino]carbonyl}-2-phenylvinyl)benzamide
CID 135470831
1-N,4-N-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3983721
(2-{2-[3-(1,3-Benzodioxol-5-yl)-2-(benzoylamino)acryloyl]carbonohydrazonoyl}phenoxy)acetic acid
CID 5347088
N-(3-{N'-[(E)-(2H-1,3-Benzodioxol-5-YL)methylidene]hydrazinecarbonyl}phenyl)-2-methylbenzamide
CID 9552638
N-[1-(Benzo[1,3]dioxol-5-ylmethylene-hydrazinocarbonyl)-2-(3,4-dimethoxy-phenyl)-vinyl]-benzamide
CID 9589959
N-(3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135693604
N-(4-{N'-[(E)-(2H-1,3-Benzodioxol-5-YL)methylidene]hydrazinecarbonyl}phenyl)-3-methylbenzamide
CID 9663858
N-{2-[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]-2-oxoethyl}-N-(2-methylphenyl)benzamide
CID 6876639
N-[2-Benzo[1,3]dioxol-5-yl-1-(benzo[1,3]dioxol-5-ylmethylene-hydrazinocarbonyl)-vinyl]-benzamide
CID 9590298

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135497987) is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1O.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ABURDUMLEUCKOY-LABBUYSVSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-32-22-13-17(7-9-20(22)29)14-26-28-25(31)19(27-24(30)18-5-3-2-4-6-18)11-16-8-10-21-23(12-16)34-15-33-21/h2-14,29H,15H2,1H3,(H,27,30)(H,28,31)/b19-11+,26-14+.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 459.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135497987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).