N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

C19H15F3N4O3 — CID 4260575

IUPACN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESCC(=NNC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15F3N4O3/c1-11(12-6-7-15-16(8-12)29-10-28-15)24-25-17(27)9-26-14-5-3-2-4-13(14)23-18(26)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,27)
InChIKeyKXFDAWFIAMEFDK-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.32
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (PubChem CID 4260575) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
PubChem CID4260575
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESCC(=NNC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15F3N4O3/c1-11(12-6-7-15-16(8-12)29-10-28-15)24-25-17(27)9-26-14-5-3-2-4-13(14)23-18(26)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,27)
InChIKeyKXFDAWFIAMEFDK-UHFFFAOYSA-N
XLogP3.32
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121439
N-(1-naphthalen-2-ylethylideneamino)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 5223322
N-[1-(4-methylphenyl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4040290
N-[1-(4-phenylphenyl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4259074
N-[(Z)-1-(1H-pyrrol-2-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 136711440
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 9258468
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121418
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-(2,3-dihydroinden-1-ylideneamino)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 3561013
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 42996927
N-(1-methylcyclobutyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 46970987

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (CID 4260575) is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is CC(=NNC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The InChIKey is KXFDAWFIAMEFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-11(12-6-7-15-16(8-12)29-10-28-15)24-25-17(27)9-26-14-5-3-2-4-13(14)23-18(26)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,27).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide has a molecular weight of 404.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 4260575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).