N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide

C24H21N3O4 — CID 4556639

IUPACN-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=NNC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O4/c1-16(17-7-9-19(10-8-17)18-5-3-2-4-6-18)26-27-23(28)14-25-24(29)20-11-12-21-22(13-20)31-15-30-21/h2-13H,14-15H2,1H3,(H,25,29)(H,27,28)
InChIKeyXMMKKJGEQRMXAG-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.35
Rot. Bonds6

About N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4556639) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4556639
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC NameN-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=NNC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O4/c1-16(17-7-9-19(10-8-17)18-5-3-2-4-6-18)26-27-23(28)14-25-24(29)20-11-12-21-22(13-20)31-15-30-21/h2-13H,14-15H2,1H3,(H,25,29)(H,27,28)
InChIKeyXMMKKJGEQRMXAG-UHFFFAOYSA-N
XLogP3.35
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3716256
N-[2-oxo-2-[(2Z)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6281402
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126050691
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993
2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 46495144

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 4556639) is N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide is CC(=NNC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XMMKKJGEQRMXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-16(17-7-9-19(10-8-17)18-5-3-2-4-6-18)26-27-23(28)14-25-24(29)20-11-12-21-22(13-20)31-15-30-21/h2-13H,14-15H2,1H3,(H,25,29)(H,27,28).
What are the key properties of N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4556639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).