2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide

C23H20ClN3O5 — CID 4792726

IUPAC2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(NNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClN3O5/c1-30-18-10-8-16(12-17(18)24)25-23(29)21(14-5-3-2-4-6-14)26-27-22(28)15-7-9-19-20(11-15)32-13-31-19/h2-12,21,26H,13H2,1H3,(H,25,29)(H,27,28)
InChIKeySITMKAOXZLNJMJ-UHFFFAOYSA-N
MW453.88 g/mol
LogP3.69
Rot. Bonds7

About 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide

2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide (PubChem CID 4792726) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
PubChem CID4792726
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(NNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClN3O5/c1-30-18-10-8-16(12-17(18)24)25-23(29)21(14-5-3-2-4-6-14)26-27-22(28)15-7-9-19-20(11-15)32-13-31-19/h2-12,21,26H,13H2,1H3,(H,25,29)(H,27,28)
InChIKeySITMKAOXZLNJMJ-UHFFFAOYSA-N
XLogP3.69
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2471699
(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 8761063
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
2-anilino-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4879709
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
CID 87890643
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide (CID 4792726) is 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide is COc1ccc(NC(=O)C(NNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The InChIKey is SITMKAOXZLNJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-30-18-10-8-16(12-17(18)24)25-23(29)21(14-5-3-2-4-6-14)26-27-22(28)15-7-9-19-20(11-15)32-13-31-19/h2-12,21,26H,13H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide has a molecular weight of 453.88 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 4792726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).