2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide

C20H21Cl2N3O2 — CID 4159256

IUPAC2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)CC(C)C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2N3O2/c1-12(2)10-19(26)25-24-13(3)14-4-7-16(8-5-14)23-20(27)17-9-6-15(21)11-18(17)22/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyGPTSVNCYQUUGSB-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.13
Rot. Bonds6

About 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide

2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide (PubChem CID 4159256) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide
PubChem CID4159256
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)CC(C)C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2N3O2/c1-12(2)10-19(26)25-24-13(3)14-4-7-16(8-5-14)23-20(27)17-9-6-15(21)11-18(17)22/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyGPTSVNCYQUUGSB-UHFFFAOYSA-N
XLogP5.13
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]butanediamide
CID 3404914
2,4-dichloro-N-[4-[N-[[2-(2,4-dichlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 3645170
3,4-dichloro-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6177494
2,4-dichloro-N-[4-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 3688063
2,4-dichloro-N-[4-[(Z)-N-[(3-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266458
2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4521361
2,4-dichloro-N-[1-(4-chlorophenyl)ethylideneamino]benzamide
CID 904479
N-[(E)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 27525119
2,4-dichloro-N-[4-[N-[(2-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4288814
3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4643104
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4653766

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide (CID 4159256) is 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide is CC(=NNC(=O)CC(C)C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide?
The InChIKey is GPTSVNCYQUUGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-12(2)10-19(26)25-24-13(3)14-4-7-16(8-5-14)23-20(27)17-9-6-15(21)11-18(17)22/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide?
2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide has a molecular weight of 406.31 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 4159256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).