N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide

C22H17BrClN3O4 — CID 135929951

IUPACN-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc(Br)c1O
InChIInChI=1S/C22H17BrClN3O4/c1-31-19-11-13(10-17(23)20(19)28)12-25-27-21(29)14-6-8-15(9-7-14)26-22(30)16-4-2-3-5-18(16)24/h2-12,28H,1H3,(H,26,30)(H,27,29)/b25-12-
InChIKeyYGETZECERYPZNY-ROTLSHHCSA-N
MW502.75 g/mol
LogP4.83
Rot. Bonds6

About N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide

N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide (PubChem CID 135929951) has the molecular formula C22H17BrClN3O4 and a molecular weight of 502.75 g/mol. Its IUPAC name is N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
PubChem CID135929951
Molecular FormulaC22H17BrClN3O4
Molecular Weight502.75 g/mol
Exact Mass501.01
IUPAC NameN-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc(Br)c1O
InChIInChI=1S/C22H17BrClN3O4/c1-31-19-11-13(10-17(23)20(19)28)12-25-27-21(29)14-6-8-15(9-7-14)26-22(30)16-4-2-3-5-18(16)24/h2-12,28H,1H3,(H,26,30)(H,27,29)/b25-12-
InChIKeyYGETZECERYPZNY-ROTLSHHCSA-N
XLogP4.83
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.75
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802144
N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 171134368
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
2-chloro-N-[4-[[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 1246601
4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137007116
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 4309293
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3923185
4-acetamido-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3909955
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide (CID 135929951) is N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide is COc1cc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc(Br)c1O.
What is the InChIKey of N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The InChIKey is YGETZECERYPZNY-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H17BrClN3O4/c1-31-19-11-13(10-17(23)20(19)28)12-25-27-21(29)14-6-8-15(9-7-14)26-22(30)16-4-2-3-5-18(16)24/h2-12,28H,1H3,(H,26,30)(H,27,29)/b25-12-.
What are the key properties of N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide has a molecular weight of 502.75 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 135929951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).