N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide

C18H18BrN3O4 — CID 135684939

IUPACN-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)ccc1O
InChIInChI=1S/C18H18BrN3O4/c1-26-16-10-12(2-7-15(16)23)11-20-22-18(25)9-8-17(24)21-14-5-3-13(19)4-6-14/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+
InChIKeyLFOFYZFLFYWBJS-RGVLZGJSSA-N
MW420.26 g/mol
LogP3.03
Rot. Bonds7

About N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide

N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide (PubChem CID 135684939) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
PubChem CID135684939
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC NameN-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)ccc1O
InChIInChI=1S/C18H18BrN3O4/c1-26-16-10-12(2-7-15(16)23)11-20-22-18(25)9-8-17(24)21-14-5-3-13(19)4-6-14/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+
InChIKeyLFOFYZFLFYWBJS-RGVLZGJSSA-N
XLogP3.03
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

p-Anisaldehyde, 3-hydroxy-, (p-bromophenyl)hydrazone
CID 9570449
N-(4-Bromophenyl)-3-{N'-[(E)-(2,4-dimethoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 9654394
3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135439767
N-(4-Bromophenyl)-3-{N'-[(E)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135609369
N-(3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135693604
N-(4-bromophenyl)-5-[(2E)-2-(3-methoxybenzylidene)hydrazinyl]-5-oxopentanamide
CID 9595442
N-(4-bromophenyl)-4-[(2E)-2-(3-methoxybenzylidene)hydrazino]-4-oxobutanamide
CID 9641182
4-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazino]-4-oxo-N-phenylbutanamide
CID 9641506
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135678705
1-Piperazineacetic acid, 4-phenyl-, ((3-bromo-5-hydroxy-4-methoxyphenyl)methylene)hydrazide
CID 9588026
1-Piperazineacetic acid, 4-(2-methylphenyl)-, ((3-bromo-5-hydroxy-4-methoxyphenyl)methylene) hydrazide
CID 9588032
1-Piperazineacetic acid, 4-(3-methylphenyl)-, ((3-bromo-5-hydroxy-4-methoxyphenyl)methylene) hydrazide
CID 9588038

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide (CID 135684939) is N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide is COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)ccc1O.
What is the InChIKey of N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide?
The InChIKey is LFOFYZFLFYWBJS-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-26-16-10-12(2-7-15(16)23)11-20-22-18(25)9-8-17(24)21-14-5-3-13(19)4-6-14/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+.
What are the key properties of N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide?
N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide has a molecular weight of 420.26 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135684939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).