N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide

C18H13BrClN3O2 — CID 135957404

IUPACN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Cl)cc(Br)c2O)c2ccccc2n1
InChIInChI=1S/C18H13BrClN3O2/c1-10-6-14(13-4-2-3-5-16(13)22-10)18(25)23-21-9-11-7-12(20)8-15(19)17(11)24/h2-9,24H,1H3,(H,23,25)/b21-9+
InChIKeyBSVYWDFIOKTQOK-ZVBGSRNCSA-N
MW418.68 g/mol
LogP4.43
Rot. Bonds3

About N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide

N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide (PubChem CID 135957404) has the molecular formula C18H13BrClN3O2 and a molecular weight of 418.68 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
PubChem CID135957404
Molecular FormulaC18H13BrClN3O2
Molecular Weight418.68 g/mol
Exact Mass416.99
IUPAC NameN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Cl)cc(Br)c2O)c2ccccc2n1
InChIInChI=1S/C18H13BrClN3O2/c1-10-6-14(13-4-2-3-5-16(13)22-10)18(25)23-21-9-11-7-12(20)8-15(19)17(11)24/h2-9,24H,1H3,(H,23,25)/b21-9+
InChIKeyBSVYWDFIOKTQOK-ZVBGSRNCSA-N
XLogP4.43
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.68
LogP ≤ 54.43
H-Bond Donors ≤ 52
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-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 135717252
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 3603749
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 5404495
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504170
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135685370
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 43012024
2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135923671
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2,4-dichlorobenzamide
CID 136904981
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 3472596
N-[(4-ethoxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 3318131
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 136712993

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide (CID 135957404) is N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)N/N=C/c2cc(Cl)cc(Br)c2O)c2ccccc2n1.
What is the InChIKey of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide?
The InChIKey is BSVYWDFIOKTQOK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13BrClN3O2/c1-10-6-14(13-4-2-3-5-16(13)22-10)18(25)23-21-9-11-7-12(20)8-15(19)17(11)24/h2-9,24H,1H3,(H,23,25)/b21-9+.
What are the key properties of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide?
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide has a molecular weight of 418.68 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 135957404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).