N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide

C23H15Cl3N4O2 — CID 145056380

IUPACN-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide
SMILES[H]/N=C(/NC(=O)C(NC(=O)c1ccc(C#N)c(Cl)c1)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C23H15Cl3N4O2/c24-17-9-8-14(10-19(17)26)20(23(32)30-21(28)13-4-2-1-3-5-13)29-22(31)15-6-7-16(12-27)18(25)11-15/h1-11,20H,(H,29,31)(H2,28,30,32)
InChIKeyGMQBHLVQUHEAIK-UHFFFAOYSA-N
MW485.76 g/mol
LogP5.13
Rot. Bonds5

About N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide

N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide (PubChem CID 145056380) has the molecular formula C23H15Cl3N4O2 and a molecular weight of 485.76 g/mol. Its IUPAC name is N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide.

Molecular Properties

Compound NameN-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide
PubChem CID145056380
Molecular FormulaC23H15Cl3N4O2
Molecular Weight485.76 g/mol
Exact Mass484.03
IUPAC NameN-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide
SMILES[H]/N=C(/NC(=O)C(NC(=O)c1ccc(C#N)c(Cl)c1)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C23H15Cl3N4O2/c24-17-9-8-14(10-19(17)26)20(23(32)30-21(28)13-4-2-1-3-5-13)29-22(31)15-6-7-16(12-27)18(25)11-15/h1-11,20H,(H,29,31)(H2,28,30,32)
InChIKeyGMQBHLVQUHEAIK-UHFFFAOYSA-N
XLogP5.13
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide
CID 140801881
N-[2-(benzenecarboximidoylamino)-2-oxo-1-phenylethyl]pyridine-3-carboxamide
CID 140801880
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-3,5-dichlorobenzamide
CID 121264483
3,4-dichloro-N-(2-cyanophenyl)benzamide
CID 798668
3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
CID 130288359
3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide
CID 95238359
3-N-[cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide
CID 56785415
3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288340
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide?
The IUPAC name of N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide (CID 145056380) is N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide.
What is the SMILES notation for N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide?
The canonical SMILES for N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide is [H]/N=C(/NC(=O)C(NC(=O)c1ccc(C#N)c(Cl)c1)c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide?
The InChIKey is GMQBHLVQUHEAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N4O2/c24-17-9-8-14(10-19(17)26)20(23(32)30-21(28)13-4-2-1-3-5-13)29-22(31)15-6-7-16(12-27)18(25)11-15/h1-11,20H,(H,29,31)(H2,28,30,32).
What are the key properties of N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide?
N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide has a molecular weight of 485.76 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide is sourced from PubChem (CID 145056380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).