2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide

C26H24Cl3N3O3 — CID 4521361

IUPAC2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H24Cl3N3O3/c1-16-14-19(27)8-12-24(16)35-13-3-4-25(33)32-31-17(2)18-5-9-21(10-6-18)30-26(34)22-11-7-20(28)15-23(22)29/h5-12,14-15H,3-4,13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyJOCXOXSJNVDXCT-UHFFFAOYSA-N
MW532.86 g/mol
LogP6.91
Rot. Bonds9

About 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide

2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 4521361) has the molecular formula C26H24Cl3N3O3 and a molecular weight of 532.86 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID4521361
Molecular FormulaC26H24Cl3N3O3
Molecular Weight532.86 g/mol
Exact Mass531.09
IUPAC Name2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H24Cl3N3O3/c1-16-14-19(27)8-12-24(16)35-13-3-4-25(33)32-31-17(2)18-5-9-21(10-6-18)30-26(34)22-11-7-20(28)15-23(22)29/h5-12,14-15H,3-4,13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyJOCXOXSJNVDXCT-UHFFFAOYSA-N
XLogP6.91
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4110646
N,N'-bis[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]butanediamide
CID 3404914
4-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]butanamide
CID 6023846
2,4-dichloro-N-[4-[N-[[2-(2,4-dichlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 3645170
N-[4-[(Z)-N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide
CID 6015814
N-[1-(4-aminophenyl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 5076363
4-(2,4-dichlorophenoxy)-N-[1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 4095587
4-(2,4-dichlorophenoxy)-N-(1-pyridin-4-ylethylideneamino)butanamide
CID 4136628
2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide
CID 4159256
2,4-dichloro-N-[4-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 3688063
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3355735
4-(2,4-dichlorophenoxy)-N-(1-naphthalen-2-ylethylideneamino)butanamide
CID 4284364

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 4521361) is 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide is CC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is JOCXOXSJNVDXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N3O3/c1-16-14-19(27)8-12-24(16)35-13-3-4-25(33)32-31-17(2)18-5-9-21(10-6-18)30-26(34)22-11-7-20(28)15-23(22)29/h5-12,14-15H,3-4,13H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 532.86 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 4521361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).