2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide

C15H13Cl3N2O2 — CID 4638299

IUPAC2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide
SMILESCC(=NNC(=O)c1cc(C)oc1C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H13Cl3N2O2/c1-7-6-11(9(3)22-7)15(21)20-19-8(2)10-4-5-12(16)14(18)13(10)17/h4-6H,1-3H3,(H,20,21)
InChIKeyNXJOMQUITRDTFB-UHFFFAOYSA-N
MW359.64 g/mol
LogP5.01
Rot. Bonds3

About 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide

2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide (PubChem CID 4638299) has the molecular formula C15H13Cl3N2O2 and a molecular weight of 359.64 g/mol. Its IUPAC name is 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide
PubChem CID4638299
Molecular FormulaC15H13Cl3N2O2
Molecular Weight359.64 g/mol
Exact Mass358.00
IUPAC Name2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide
SMILESCC(=NNC(=O)c1cc(C)oc1C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H13Cl3N2O2/c1-7-6-11(9(3)22-7)15(21)20-19-8(2)10-4-5-12(16)14(18)13(10)17/h4-6H,1-3H3,(H,20,21)
InChIKeyNXJOMQUITRDTFB-UHFFFAOYSA-N
XLogP5.01
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(Z)-1-(2,5-dimethylfuran-3-yl)ethylideneamino]benzamide
CID 6156048
2,5-dimethyl-N-[(Z)-1-(2-methylphenyl)ethylideneamino]furan-3-carboxamide
CID 8518516
2-chloro-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
CID 3997107
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135635825
N-[(Z)-1-(2,5-dimethylfuran-3-yl)ethylideneamino]-4-fluorobenzamide
CID 9016562
N-[(E)-1-(3-fluorophenyl)ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 46799495
N-[(Z)-1-[2-(difluoromethoxy)-5-methylphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518935
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6131731
4-nitro-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
CID 5217077
N'-[(Z)-1-(2,5-dimethylfuran-3-yl)ethylideneamino]oxamide
CID 9120771
2,5-dimethyl-N-[(Z)-4-methylpentan-2-ylideneamino]furan-3-carboxamide
CID 6175255
3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9394998

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide (CID 4638299) is 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide is CC(=NNC(=O)c1cc(C)oc1C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide?
The InChIKey is NXJOMQUITRDTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O2/c1-7-6-11(9(3)22-7)15(21)20-19-8(2)10-4-5-12(16)14(18)13(10)17/h4-6H,1-3H3,(H,20,21).
What are the key properties of 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide?
2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide has a molecular weight of 359.64 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide is sourced from PubChem (CID 4638299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).