2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide

C20H16Cl3N3O3 — CID 50930002

IUPAC2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCOc1ccccc1NCC(=O)N/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIInChI=1S/C20H16Cl3N3O3/c1-28-19-5-3-2-4-17(19)24-11-20(27)26-25-10-12-6-7-18(29-12)13-8-15(22)16(23)9-14(13)21/h2-10,24H,11H2,1H3,(H,26,27)/b25-10+
InChIKeyRMTBEAKHAGGMSL-KIBLKLHPSA-N
MW452.73 g/mol
LogP5.48
Rot. Bonds7

About 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide

2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 50930002) has the molecular formula C20H16Cl3N3O3 and a molecular weight of 452.73 g/mol. Its IUPAC name is 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID50930002
Molecular FormulaC20H16Cl3N3O3
Molecular Weight452.73 g/mol
Exact Mass451.03
IUPAC Name2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCOc1ccccc1NCC(=O)N/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIInChI=1S/C20H16Cl3N3O3/c1-28-19-5-3-2-4-17(19)24-11-20(27)26-25-10-12-6-7-18(29-12)13-8-15(22)16(23)9-14(13)21/h2-10,24H,11H2,1H3,(H,26,27)/b25-10+
InChIKeyRMTBEAKHAGGMSL-KIBLKLHPSA-N
XLogP5.48
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.73
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 50930000
2-(2-methoxyanilino)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 50930001
N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2-methylanilino)acetamide
CID 6322085
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 1272919
2-(2-methoxyanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6910807
N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 16760826
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-2-(2-methylanilino)acetamide
CID 1356875
2-(2-methoxyanilino)-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6910859
2-(2-methoxyanilino)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 6910847
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
2-bromo-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 41339727
2-(4-bromoanilino)-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126356740

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide (CID 50930002) is 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide is COc1ccccc1NCC(=O)N/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1.
What is the InChIKey of 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is RMTBEAKHAGGMSL-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H16Cl3N3O3/c1-28-19-5-3-2-4-17(19)24-11-20(27)26-25-10-12-6-7-18(29-12)13-8-15(22)16(23)9-14(13)21/h2-10,24H,11H2,1H3,(H,26,27)/b25-10+.
What are the key properties of 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide?
2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 452.73 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyanilino)-N-[(E)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 50930002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).