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

C22H18BrN3O3 — CID 135433310

IUPACN-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C22H18BrN3O3/c1-14-4-2-3-5-18(14)22(29)25-17-9-7-16(8-10-17)21(28)26-24-13-15-6-11-20(27)19(23)12-15/h2-13,27H,1H3,(H,25,29)(H,26,28)/b24-13+
InChIKeyAEZZASXGMZANFJ-ZMOGYAJESA-N
MW452.31 g/mol
LogP4.48
Rot. Bonds5

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

N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide (PubChem CID 135433310) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
PubChem CID135433310
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC NameN-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C22H18BrN3O3/c1-14-4-2-3-5-18(14)22(29)25-17-9-7-16(8-10-17)21(28)26-24-13-15-6-11-20(27)19(23)12-15/h2-13,27H,1H3,(H,25,29)(H,26,28)/b24-13+
InChIKeyAEZZASXGMZANFJ-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_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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide (CID 135433310) is N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1.
What is the InChIKey of N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide?
The InChIKey is AEZZASXGMZANFJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-14-4-2-3-5-18(14)22(29)25-17-9-7-16(8-10-17)21(28)26-24-13-15-6-11-20(27)19(23)12-15/h2-13,27H,1H3,(H,25,29)(H,26,28)/b24-13+.
What are the key properties of N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide?
N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-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)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 135433310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).