N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C20H17F2N3O3 — CID 134596501

IUPACN-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESNC(/C=C\Nc1ccccc1)=N\C(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H17F2N3O3/c21-20(22)27-15-7-6-13(12-16(15)28-20)19(9-10-19)18(26)25-17(23)8-11-24-14-4-2-1-3-5-14/h1-8,11-12,24H,9-10H2,(H2,23,25,26)/b11-8-
InChIKeyXUKRLLAGMLRBOP-FLIBITNWSA-N
MW385.37 g/mol
LogP3.55
Rot. Bonds5

About N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 134596501) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID134596501
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC NameN-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESNC(/C=C\Nc1ccccc1)=N\C(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H17F2N3O3/c21-20(22)27-15-7-6-13(12-16(15)28-20)19(9-10-19)18(26)25-17(23)8-11-24-14-4-2-1-3-5-14/h1-8,11-12,24H,9-10H2,(H2,23,25,26)/b11-8-
InChIKeyXUKRLLAGMLRBOP-FLIBITNWSA-N
XLogP3.55
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 134596501) is N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is NC(/C=C\Nc1ccccc1)=N\C(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is XUKRLLAGMLRBOP-FLIBITNWSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c21-20(22)27-15-7-6-13(12-16(15)28-20)19(9-10-19)18(26)25-17(23)8-11-24-14-4-2-1-3-5-14/h1-8,11-12,24H,9-10H2,(H2,23,25,26)/b11-8-.
What are the key properties of N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 385.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-anilinoprop-2-enylidene]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134596501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).