N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide

C21H22N2O6 — CID 9400156

IUPACN'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H22N2O6/c1-3-26-16-8-5-14(11-18(16)27-4-2)6-10-20(24)22-23-21(25)15-7-9-17-19(12-15)29-13-28-17/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)/b10-6+
InChIKeyIJFQWSWOOBIMBP-UXBLZVDNSA-N
MW398.42 g/mol
LogP2.69
Rot. Bonds7

About N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 9400156) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID9400156
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC NameN'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H22N2O6/c1-3-26-16-8-5-14(11-18(16)27-4-2)6-10-20(24)22-23-21(25)15-7-9-17-19(12-15)29-13-28-17/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)/b10-6+
InChIKeyIJFQWSWOOBIMBP-UXBLZVDNSA-N
XLogP2.69
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599
3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 2469632
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide
CID 27113250
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 26798718
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 4875194
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9418967
N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9020933
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
CID 9472746

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide (CID 9400156) is N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide is CCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1OCC.
What is the InChIKey of N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is IJFQWSWOOBIMBP-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-26-16-8-5-14(11-18(16)27-4-2)6-10-20(24)22-23-21(25)15-7-9-17-19(12-15)29-13-28-17/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)/b10-6+.
What are the key properties of N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 398.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 9400156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).