4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide

C23H17Cl4N3O3 — CID 3417059

IUPAC4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17Cl4N3O3/c1-13(29-30-22(31)12-33-21-11-19(26)18(25)10-20(21)27)14-4-8-17(9-5-14)28-23(32)15-2-6-16(24)7-3-15/h2-11H,12H2,1H3,(H,28,32)(H,30,31)
InChIKeyMWCZZGGDBZDPEY-UHFFFAOYSA-N
MW525.22 g/mol
LogP6.47
Rot. Bonds7

About 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide

4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide (PubChem CID 3417059) has the molecular formula C23H17Cl4N3O3 and a molecular weight of 525.22 g/mol. Its IUPAC name is 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide
PubChem CID3417059
Molecular FormulaC23H17Cl4N3O3
Molecular Weight525.22 g/mol
Exact Mass523.00
IUPAC Name4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17Cl4N3O3/c1-13(29-30-22(31)12-33-21-11-19(26)18(25)10-20(21)27)14-4-8-17(9-5-14)28-23(32)15-2-6-16(24)7-3-15/h2-11H,12H2,1H3,(H,28,32)(H,30,31)
InChIKeyMWCZZGGDBZDPEY-UHFFFAOYSA-N
XLogP6.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.22
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685551
2,4-dichloro-N-[4-[N-[[2-(2,4-dichlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 3645170
N-[1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 1354153
N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
CID 4147902
2-chloro-N-[4-[(E)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 23094897
N-[(E)-1-(4-chlorophenyl)propylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 6018865
N-(1-naphthalen-2-ylethylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4583055
4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4110646
N-[1-(4-aminophenyl)ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 3486285
N-[(E)-1-(4-aminophenyl)ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 7957341
2,4-dichloro-N-[4-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 3688063
N-(4-acetylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1047129

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide (CID 3417059) is 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide is CC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide?
The InChIKey is MWCZZGGDBZDPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl4N3O3/c1-13(29-30-22(31)12-33-21-11-19(26)18(25)10-20(21)27)14-4-8-17(9-5-14)28-23(32)15-2-6-16(24)7-3-15/h2-11H,12H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide?
4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide has a molecular weight of 525.22 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 3417059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).