N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

C17H14F2N2O4 — CID 42991318

IUPACN-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H14F2N2O4/c1-10(11-2-5-13(6-3-11)25-17(18)19)20-21-16(22)12-4-7-14-15(8-12)24-9-23-14/h2-8,17H,9H2,1H3,(H,21,22)/b20-10+
InChIKeyILAJJGVCYYCHTI-KEBDBYFISA-N
MW348.31 g/mol
LogP3.17
Rot. Bonds5

About N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 42991318) has the molecular formula C17H14F2N2O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID42991318
Molecular FormulaC17H14F2N2O4
Molecular Weight348.31 g/mol
Exact Mass348.09
IUPAC NameN-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H14F2N2O4/c1-10(11-2-5-13(6-3-11)25-17(18)19)20-21-16(22)12-4-7-14-15(8-12)24-9-23-14/h2-8,17H,9H2,1H3,(H,21,22)/b20-10+
InChIKeyILAJJGVCYYCHTI-KEBDBYFISA-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-[(E)-1-[4-(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-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3887231
N'-[4-(difluoromethoxy)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 43002109
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
CID 3420877
N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-4-methoxybenzamide
CID 9359355
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233838
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 42991318) is N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ILAJJGVCYYCHTI-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14F2N2O4/c1-10(11-2-5-13(6-3-11)25-17(18)19)20-21-16(22)12-4-7-14-15(8-12)24-9-23-14/h2-8,17H,9H2,1H3,(H,21,22)/b20-10+.
What are the key properties of N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-1-[4-(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-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42991318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).