N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide

C20H20N2O7 — CID 2469632

IUPACN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H20N2O7/c1-25-16-9-13(10-17(26-2)19(16)27-3)20(24)22-21-18(23)7-5-12-4-6-14-15(8-12)29-11-28-14/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24)/b7-5+
InChIKeyCKLPDRHIVZROAP-FNORWQNLSA-N
MW400.39 g/mol
LogP1.92
Rot. Bonds6

About N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide

N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 2469632) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
PubChem CID2469632
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC NameN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H20N2O7/c1-25-16-9-13(10-17(26-2)19(16)27-3)20(24)22-21-18(23)7-5-12-4-6-14-15(8-12)29-11-28-14/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24)/b7-5+
InChIKeyCKLPDRHIVZROAP-FNORWQNLSA-N
XLogP1.92
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide 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

(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400156
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
CID 9472746
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
4-methoxy-N'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 7948325
3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3832642

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide (CID 2469632) is N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is CKLPDRHIVZROAP-FNORWQNLSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-25-16-9-13(10-17(26-2)19(16)27-3)20(24)22-21-18(23)7-5-12-4-6-14-15(8-12)29-11-28-14/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24)/b7-5+.
What are the key properties of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide?
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 400.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 2469632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).