N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide

C20H20N2O6 — CID 18106344

IUPACN'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O6/c1-12-3-6-16(26-2)14(9-12)15(23)5-8-19(24)21-22-20(25)13-4-7-17-18(10-13)28-11-27-17/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyXBZBYCLEDJKEKC-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.16
Rot. Bonds6

About N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 18106344) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID18106344
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC NameN'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O6/c1-12-3-6-16(26-2)14(9-12)15(23)5-8-19(24)21-22-20(25)13-4-7-17-18(10-13)28-11-27-17/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyXBZBYCLEDJKEKC-UHFFFAOYSA-N
XLogP2.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17460856
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
N'-[4-(4-methoxyphenoxy)butanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400933
N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624241
N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]thiophene-2-carbohydrazide
CID 18287127
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401144
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9084711
N-cyclopropyl-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18105952
4-(2-methoxy-5-methylphenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-4-oxobutanamide
CID 108734145
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide (CID 18106344) is N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide is COc1ccc(C)cc1C(=O)CCC(=O)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is XBZBYCLEDJKEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-12-3-6-16(26-2)14(9-12)15(23)5-8-19(24)21-22-20(25)13-4-7-17-18(10-13)28-11-27-17/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 384.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 18106344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).