N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

C17H14F2N2O4 — CID 3887231

IUPACN-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC(=NNC(=O)c1ccc2c(c1)OCO2)c1ccccc1OC(F)F
InChIInChI=1S/C17H14F2N2O4/c1-10(12-4-2-3-5-13(12)25-17(18)19)20-21-16(22)11-6-7-14-15(8-11)24-9-23-14/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyLKQXTIUNGJAPMP-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.17
Rot. Bonds5

About N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 3887231) has the molecular formula C17H14F2N2O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID3887231
Molecular FormulaC17H14F2N2O4
Molecular Weight348.31 g/mol
Exact Mass348.09
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC(=NNC(=O)c1ccc2c(c1)OCO2)c1ccccc1OC(F)F
InChIInChI=1S/C17H14F2N2O4/c1-10(12-4-2-3-5-13(12)25-17(18)19)20-21-16(22)11-6-7-14-15(8-11)24-9-23-14/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyLKQXTIUNGJAPMP-UHFFFAOYSA-N
XLogP3.17
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.17
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'}

Analyze N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 42991318
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-2-hydroxybenzamide
CID 3390969
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233032
[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]urea
CID 9017353
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401144
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 3887231) is N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is CC(=NNC(=O)c1ccc2c(c1)OCO2)c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LKQXTIUNGJAPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4/c1-10(12-4-2-3-5-13(12)25-17(18)19)20-21-16(22)11-6-7-14-15(8-11)24-9-23-14/h2-8,17H,9H2,1H3,(H,21,22).
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 348.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3887231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).