N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide

C18H18BrN3O3 — CID 3300932

IUPACN'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O3/c1-12-2-5-14(6-3-12)21-17(24)8-9-18(25)22-20-11-13-4-7-16(23)15(19)10-13/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)
InChIKeyREMQIBCEKYUWDX-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.33
Rot. Bonds6

About N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide

N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide (PubChem CID 3300932) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
PubChem CID3300932
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC NameN'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O3/c1-12-2-5-14(6-3-12)21-17(24)8-9-18(25)22-20-11-13-4-7-16(23)15(19)10-13/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)
InChIKeyREMQIBCEKYUWDX-UHFFFAOYSA-N
XLogP3.33
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.33
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

N'-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-bromophenyl)pentanediamide
CID 135906534
N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 135716444
N'-[(3-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 5041906
N-(4-bromophenyl)-N'-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]butanediamide
CID 5016770
N-(4-bromophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pentanediamide
CID 136734104
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
CID 5005941
N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 136713309
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 135821347

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide (CID 3300932) is N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide is Cc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(O)c(Br)c2)cc1.
What is the InChIKey of N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The InChIKey is REMQIBCEKYUWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-12-2-5-14(6-3-12)21-17(24)8-9-18(25)22-20-11-13-4-7-16(23)15(19)10-13/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide has a molecular weight of 404.26 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide is sourced from PubChem (CID 3300932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).