2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C22H16BrCl2N3O3 — CID 3473423

IUPAC2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1c(Cl)cc(Cl)cc1C=NNC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H16BrCl2N3O3/c1-31-20-14(10-15(24)11-19(20)25)12-26-28-21(29)13-6-8-16(9-7-13)27-22(30)17-4-2-3-5-18(17)23/h2-12H,1H3,(H,27,30)(H,28,29)
InChIKeyOPEMJVZYNJBKEU-UHFFFAOYSA-N
MW521.20 g/mol
LogP5.78
Rot. Bonds6

About 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 3473423) has the molecular formula C22H16BrCl2N3O3 and a molecular weight of 521.20 g/mol. Its IUPAC name is 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID3473423
Molecular FormulaC22H16BrCl2N3O3
Molecular Weight521.20 g/mol
Exact Mass518.98
IUPAC Name2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1c(Cl)cc(Cl)cc1C=NNC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H16BrCl2N3O3/c1-31-20-14(10-15(24)11-19(20)25)12-26-28-21(29)13-6-8-16(9-7-13)27-22(30)17-4-2-3-5-18(17)23/h2-12H,1H3,(H,27,30)(H,28,29)
InChIKeyOPEMJVZYNJBKEU-UHFFFAOYSA-N
XLogP5.78
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.20
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 171134368
2-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802196
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-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802144
2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 135510989
2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 135419971
4-chloro-N-[(3,5-dichloro-4-methoxyphenyl)methylideneamino]benzamide
CID 4512927
2-bromo-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 3704326
2-chloro-N-[(Z)-(3,5-dichloro-2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 110509287
2,4-dichloro-N-[4-[[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173692
4-[(4-bromobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 94836337

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 3473423) is 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is COc1c(Cl)cc(Cl)cc1C=NNC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is OPEMJVZYNJBKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O3/c1-31-20-14(10-15(24)11-19(20)25)12-26-28-21(29)13-6-8-16(9-7-13)27-22(30)17-4-2-3-5-18(17)23/h2-12H,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 521.20 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3473423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).