N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

C18H17BrFN3O4 — CID 135613904

IUPACN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1O
InChIInChI=1S/C18H17BrFN3O4/c1-27-15-9-12(19)8-11(18(15)26)10-21-23-17(25)7-6-16(24)22-14-4-2-13(20)3-5-14/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)/b21-10+
InChIKeyUTXQQSFAUSZQBF-UFFVCSGVSA-N
MW438.25 g/mol
LogP3.17
Rot. Bonds7

About N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (PubChem CID 135613904) has the molecular formula C18H17BrFN3O4 and a molecular weight of 438.25 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
PubChem CID135613904
Molecular FormulaC18H17BrFN3O4
Molecular Weight438.25 g/mol
Exact Mass437.04
IUPAC NameN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1O
InChIInChI=1S/C18H17BrFN3O4/c1-27-15-9-12(19)8-11(18(15)26)10-21-23-17(25)7-6-16(24)22-14-4-2-13(20)3-5-14/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)/b21-10+
InChIKeyUTXQQSFAUSZQBF-UFFVCSGVSA-N
XLogP3.17
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3460234
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4552108
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 135679057
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
CID 4529232
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide
CID 19579638
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 135650786
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
N-(4-bromophenyl)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]pentanediamide
CID 126271169
N-(4-fluorophenyl)-N'-[(2-hydroxyphenyl)methylideneamino]butanediamide
CID 3766078
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (CID 135613904) is N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is COc1cc(Br)cc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1O.
What is the InChIKey of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The InChIKey is UTXQQSFAUSZQBF-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H17BrFN3O4/c1-27-15-9-12(19)8-11(18(15)26)10-21-23-17(25)7-6-16(24)22-14-4-2-13(20)3-5-14/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)/b21-10+.
What are the key properties of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide has a molecular weight of 438.25 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 135613904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).