N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide

C23H23N3O5 — CID 24559581

IUPACN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide
SMILESCOc1ccc(-n2c(C)cc(C(=O)NNC(=O)C3COc4ccccc4O3)c2C)cc1
InChIInChI=1S/C23H23N3O5/c1-14-12-18(15(2)26(14)16-8-10-17(29-3)11-9-16)22(27)24-25-23(28)21-13-30-19-6-4-5-7-20(19)31-21/h4-12,21H,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyNAWSIJXKRLGAIC-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.70
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide (PubChem CID 24559581) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide
PubChem CID24559581
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide
SMILESCOc1ccc(-n2c(C)cc(C(=O)NNC(=O)C3COc4ccccc4O3)c2C)cc1
InChIInChI=1S/C23H23N3O5/c1-14-12-18(15(2)26(14)16-8-10-17(29-3)11-9-16)22(27)24-25-23(28)21-13-30-19-6-4-5-7-20(19)31-21/h4-12,21H,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyNAWSIJXKRLGAIC-UHFFFAOYSA-N
XLogP2.70
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55394955
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 25487346
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 60599272
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792495
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 55313900
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 43006495
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide (CID 24559581) is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide is COc1ccc(-n2c(C)cc(C(=O)NNC(=O)C3COc4ccccc4O3)c2C)cc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The InChIKey is NAWSIJXKRLGAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-12-18(15(2)26(14)16-8-10-17(29-3)11-9-16)22(27)24-25-23(28)21-13-30-19-6-4-5-7-20(19)31-21/h4-12,21H,13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide has a molecular weight of 421.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide is sourced from PubChem (CID 24559581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).