N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide

C17H14Br2ClN3O3 — CID 136670499

IUPACN-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)N/N=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H14Br2ClN3O3/c18-11-7-10(8-12(19)17(11)26)9-21-23-16(25)6-5-15(24)22-14-4-2-1-3-13(14)20/h1-4,7-9,26H,5-6H2,(H,22,24)(H,23,25)/b21-9-
InChIKeyFAINUJZTXMBVGE-NKVSQWTQSA-N
MW503.58 g/mol
LogP4.44
Rot. Bonds6

About N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide

N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide (PubChem CID 136670499) has the molecular formula C17H14Br2ClN3O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide
PubChem CID136670499
Molecular FormulaC17H14Br2ClN3O3
Molecular Weight503.58 g/mol
Exact Mass500.91
IUPAC NameN-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)N/N=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H14Br2ClN3O3/c18-11-7-10(8-12(19)17(11)26)9-21-23-16(25)6-5-15(24)22-14-4-2-1-3-13(14)20/h1-4,7-9,26H,5-6H2,(H,22,24)(H,23,25)/b21-9-
InChIKeyFAINUJZTXMBVGE-NKVSQWTQSA-N
XLogP4.44
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.44
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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Related Compounds

2-(2-chloroanilino)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 136649492
N-(2-chlorophenyl)-N'-[(4-hydroxyphenyl)methylideneamino]butanediamide
CID 3591287
N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3933609
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide
CID 171980633
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4002758
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3266884
N-(4-bromophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pentanediamide
CID 136734104
N-(2-chlorophenyl)-N'-[(3-ethoxyphenyl)methylideneamino]butanediamide
CID 4022136
N-(2-chlorophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 4633351
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 136845042
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide (CID 136670499) is N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1ccccc1Cl)N/N=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide?
The InChIKey is FAINUJZTXMBVGE-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H14Br2ClN3O3/c18-11-7-10(8-12(19)17(11)26)9-21-23-16(25)6-5-15(24)22-14-4-2-1-3-13(14)20/h1-4,7-9,26H,5-6H2,(H,22,24)(H,23,25)/b21-9-.
What are the key properties of N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide?
N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide has a molecular weight of 503.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 136670499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).