4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide

C21H14BrCl2N3O2 — CID 94836337

IUPAC4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(Cl)cc1Cl)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H14BrCl2N3O2/c22-16-6-1-13(2-7-16)20(28)26-18-9-4-14(5-10-18)21(29)27-25-12-15-3-8-17(23)11-19(15)24/h1-12H,(H,26,28)(H,27,29)/b25-12-
InChIKeyPXLAYDMEHGSPNP-ROTLSHHCSA-N
MW491.17 g/mol
LogP5.77
Rot. Bonds5

About 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide

4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide (PubChem CID 94836337) has the molecular formula C21H14BrCl2N3O2 and a molecular weight of 491.17 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
PubChem CID94836337
Molecular FormulaC21H14BrCl2N3O2
Molecular Weight491.17 g/mol
Exact Mass488.96
IUPAC Name4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(Cl)cc1Cl)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H14BrCl2N3O2/c22-16-6-1-13(2-7-16)20(28)26-18-9-4-14(5-10-18)21(29)27-25-12-15-3-8-17(23)11-19(15)24/h1-12H,(H,26,28)(H,27,29)/b25-12-
InChIKeyPXLAYDMEHGSPNP-ROTLSHHCSA-N
XLogP5.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.17
LogP ≤ 55.77
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

4-[(4-chlorobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 94836336
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 86809567
1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
2,4-dichloro-N-[4-[[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173692
N-[(2,4-dichlorophenyl)methylideneamino]-4-(propylcarbamoylamino)benzamide
CID 4256811
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 4549616
2,4-dichloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173612
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
N-(4-carbamoylphenyl)-N'-[(E)-(2,4-dichlorophenyl)methylideneamino]oxamide
CID 19660758
4-bromo-N-[(E)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126263330
4-[(4-bromobenzoyl)amino]-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 19578867
N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 6084385

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide (CID 94836337) is 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide is O=C(N/N=C\c1ccc(Cl)cc1Cl)c1ccc(NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide?
The InChIKey is PXLAYDMEHGSPNP-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H14BrCl2N3O2/c22-16-6-1-13(2-7-16)20(28)26-18-9-4-14(5-10-18)21(29)27-25-12-15-3-8-17(23)11-19(15)24/h1-12H,(H,26,28)(H,27,29)/b25-12-.
What are the key properties of 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide?
4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide has a molecular weight of 491.17 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 94836337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).