N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide

C24H21N3O4 — CID 6876639

IUPACN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C24H21N3O4/c1-17-7-5-6-10-20(17)27(24(29)19-8-3-2-4-9-19)15-23(28)26-25-14-18-11-12-21-22(13-18)31-16-30-21/h2-14H,15-16H2,1H3,(H,26,28)/b25-14+
InChIKeyUMXGCKOKTUFPBQ-AFUMVMLFSA-N
MW415.45 g/mol
LogP3.52
Rot. Bonds6

About N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide

N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide (PubChem CID 6876639) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide
PubChem CID6876639
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC NameN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C24H21N3O4/c1-17-7-5-6-10-20(17)27(24(29)19-8-3-2-4-9-19)15-23(28)26-25-14-18-11-12-21-22(13-18)31-16-30-21/h2-14H,15-16H2,1H3,(H,26,28)/b25-14+
InChIKeyUMXGCKOKTUFPBQ-AFUMVMLFSA-N
XLogP3.52
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide?
The IUPAC name of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide (CID 6876639) is N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide.
What is the SMILES notation for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide?
The canonical SMILES for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide is Cc1ccccc1N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)C(=O)c1ccccc1.
What is the InChIKey of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide?
The InChIKey is UMXGCKOKTUFPBQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-17-7-5-6-10-20(17)27(24(29)19-8-3-2-4-9-19)15-23(28)26-25-14-18-11-12-21-22(13-18)31-16-30-21/h2-14H,15-16H2,1H3,(H,26,28)/b25-14+.
What are the key properties of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide?
N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide has a molecular weight of 415.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 6876639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).