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

C23H24Cl3N3O3 — CID 4147902

IUPACN-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
SMILESCC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H24Cl3N3O3/c1-14(28-29-22(30)13-32-21-12-19(25)18(24)11-20(21)26)15-7-9-17(10-8-15)27-23(31)16-5-3-2-4-6-16/h7-12,16H,2-6,13H2,1H3,(H,27,31)(H,29,30)
InChIKeyNSCYAOZEXQQANG-UHFFFAOYSA-N
MW496.82 g/mol
LogP6.08
Rot. Bonds7

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

N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide (PubChem CID 4147902) has the molecular formula C23H24Cl3N3O3 and a molecular weight of 496.82 g/mol. Its IUPAC name is N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
PubChem CID4147902
Molecular FormulaC23H24Cl3N3O3
Molecular Weight496.82 g/mol
Exact Mass495.09
IUPAC NameN-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
SMILESCC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H24Cl3N3O3/c1-14(28-29-22(30)13-32-21-12-19(25)18(24)11-20(21)26)15-7-9-17(10-8-15)27-23(31)16-5-3-2-4-6-16/h7-12,16H,2-6,13H2,1H3,(H,27,31)(H,29,30)
InChIKeyNSCYAOZEXQQANG-UHFFFAOYSA-N
XLogP6.08
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 56.08
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

4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide
CID 3417059
N,N'-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]butanediamide
CID 3344683
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685551
N-(1-naphthalen-2-ylethylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4583055
1-N,4-N-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzene-1,4-dicarboxamide
CID 3422993
4-chloro-N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzamide
CID 4047404
N-[4-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]phenyl]cyclopropanecarboxamide
CID 3584141
N-[4-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5223518
N-[(Z)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-ethoxybenzamide
CID 6390821
N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide
CID 4177101
N-(4-acetylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1047129
N-[4-[(Z)-N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide
CID 6015814

Frequently Asked Questions

What is the IUPAC name of N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide (CID 4147902) is N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide is CC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is NSCYAOZEXQQANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3N3O3/c1-14(28-29-22(30)13-32-21-12-19(25)18(24)11-20(21)26)15-7-9-17(10-8-15)27-23(31)16-5-3-2-4-6-16/h7-12,16H,2-6,13H2,1H3,(H,27,31)(H,29,30).
What are the key properties of N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide?
N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 496.82 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 4147902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).