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

C26H25Cl2N3O3 — CID 4110646

IUPAC4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25Cl2N3O3/c1-17-16-22(28)11-14-24(17)34-15-3-4-25(32)31-30-18(2)19-7-12-23(13-8-19)29-26(33)20-5-9-21(27)10-6-20/h5-14,16H,3-4,15H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyKAEGSTDCBXXMEU-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.25
Rot. Bonds9

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

4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 4110646) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is 4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID4110646
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25Cl2N3O3/c1-17-16-22(28)11-14-24(17)34-15-3-4-25(32)31-30-18(2)19-7-12-23(13-8-19)29-26(33)20-5-9-21(27)10-6-20/h5-14,16H,3-4,15H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyKAEGSTDCBXXMEU-UHFFFAOYSA-N
XLogP6.25
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.25
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-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]butanamide
CID 6023846
2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4521361
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-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 5075525
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3355735
4-(2,4-dichlorophenoxy)-N-[1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 4095587
4-(4-chloro-2-methylphenoxy)-N-[(Z)-1-pyridin-3-ylethylideneamino]butanamide
CID 6028022
N-(butan-2-ylideneamino)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4060154
4-(2,4-dichlorophenoxy)-N-(1-pyridin-4-ylethylideneamino)butanamide
CID 4136628
4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide
CID 3417059
4-(4-chloro-2-methylphenoxy)-N-[1-(5-methylthiophen-2-yl)ethylideneamino]butanamide
CID 4279767

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 4110646) is 4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-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)cc2)cc1.
What is the InChIKey of 4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is KAEGSTDCBXXMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c1-17-16-22(28)11-14-24(17)34-15-3-4-25(32)31-30-18(2)19-7-12-23(13-8-19)29-26(33)20-5-9-21(27)10-6-20/h5-14,16H,3-4,15H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 498.41 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 4110646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).