N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide

C22H18BrN3O3 — CID 135560215

IUPACN-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)ccc3O)cc2)c1
InChIInChI=1S/C22H18BrN3O3/c1-14-3-2-4-16(11-14)21(28)25-19-8-5-15(6-9-19)22(29)26-24-13-17-12-18(23)7-10-20(17)27/h2-13,27H,1H3,(H,25,28)(H,26,29)/b24-13+
InChIKeySGDNBPLVWZAXOR-ZMOGYAJESA-N
MW452.31 g/mol
LogP4.48
Rot. Bonds5

About N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide

N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 135560215) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID135560215
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC NameN-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)ccc3O)cc2)c1
InChIInChI=1S/C22H18BrN3O3/c1-14-3-2-4-16(11-14)21(28)25-19-8-5-15(6-9-19)22(29)26-24-13-17-12-18(23)7-10-20(17)27/h2-13,27H,1H3,(H,25,28)(H,26,29)/b24-13+
InChIKeySGDNBPLVWZAXOR-ZMOGYAJESA-N
XLogP4.48
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 913575
2-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802196
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 135546379
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(2,2-dimethylpropanoylamino)benzamide
CID 135606811
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 136628097
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-fluorobenzamide
CID 771428
3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3304451
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 135738438
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide (CID 135560215) is N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)ccc3O)cc2)c1.
What is the InChIKey of N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is SGDNBPLVWZAXOR-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-14-3-2-4-16(11-14)21(28)25-19-8-5-15(6-9-19)22(29)26-24-13-17-12-18(23)7-10-20(17)27/h2-13,27H,1H3,(H,25,28)(H,26,29)/b24-13+.
What are the key properties of N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 452.31 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 135560215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).