N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide

C23H19BrClN3O4 — CID 171134368

IUPACN-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
SMILESCOc1cc(OC)c(C=NNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1Br
InChIInChI=1S/C23H19BrClN3O4/c1-31-20-12-21(32-2)18(24)11-15(20)13-26-28-22(29)14-7-9-16(10-8-14)27-23(30)17-5-3-4-6-19(17)25/h3-13H,1-2H3,(H,27,30)(H,28,29)
InChIKeyYGGZJLBJOKPFFJ-UHFFFAOYSA-N
MW516.78 g/mol
LogP5.14
Rot. Bonds7

About N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide

N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide (PubChem CID 171134368) has the molecular formula C23H19BrClN3O4 and a molecular weight of 516.78 g/mol. Its IUPAC name is N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
PubChem CID171134368
Molecular FormulaC23H19BrClN3O4
Molecular Weight516.78 g/mol
Exact Mass515.02
IUPAC NameN-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
SMILESCOc1cc(OC)c(C=NNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1Br
InChIInChI=1S/C23H19BrClN3O4/c1-31-20-12-21(32-2)18(24)11-15(20)13-26-28-22(29)14-7-9-16(10-8-14)27-23(30)17-5-3-4-6-19(17)25/h3-13H,1-2H3,(H,27,30)(H,28,29)
InChIKeyYGGZJLBJOKPFFJ-UHFFFAOYSA-N
XLogP5.14
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
2-chloro-N-[4-[[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 1246601
2-chloro-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6871464
2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3473423
2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3923185
2-chloro-N-[3-[[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136897253
N-[4-[[(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 74905812
2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136890963
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 5450738
2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802144
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545
4-phenyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3501852

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide (CID 171134368) is N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide is COc1cc(OC)c(C=NNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1Br.
What is the InChIKey of N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The InChIKey is YGGZJLBJOKPFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O4/c1-31-20-12-21(32-2)18(24)11-15(20)13-26-28-22(29)14-7-9-16(10-8-14)27-23(30)17-5-3-4-6-19(17)25/h3-13H,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide has a molecular weight of 516.78 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 171134368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).