N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide

C20H22BrN3O4 — CID 6895293

IUPACN-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CCCC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C20H22BrN3O4/c1-27-17-9-10-18(28-2)14(11-17)13-22-24-20(26)8-4-7-19(25)23-16-6-3-5-15(21)12-16/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,23,25)(H,24,26)/b22-13+
InChIKeyBEWLFZJTQJPUAX-LPYMAVHISA-N
MW448.32 g/mol
LogP3.73
Rot. Bonds9

About N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide

N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide (PubChem CID 6895293) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide
PubChem CID6895293
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC NameN-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CCCC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C20H22BrN3O4/c1-27-17-9-10-18(28-2)14(11-17)13-22-24-20(26)8-4-7-19(25)23-16-6-3-5-15(21)12-16/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,23,25)(H,24,26)/b22-13+
InChIKeyBEWLFZJTQJPUAX-LPYMAVHISA-N
XLogP3.73
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-{[2-(2-methoxybenzylidene)hydrazino]carbonyl}phenyl)benzamide
CID 6876667
N-(4-Bromophenyl)-3-{N'-[(E)-(2,4-dimethoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 9654394
4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(3-methylphenyl)-4-oxobutanamide
CID 135403927
4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135752415
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135821508
N-(4-bromophenyl)-5-[(2E)-2-(3-methoxybenzylidene)hydrazinyl]-5-oxopentanamide
CID 9595442
2-(2-(2,5-Dimethoxybenzylidene)hydrazino)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5340828
N-(4-bromophenyl)-4-[(2E)-2-(3-methoxybenzylidene)hydrazino]-4-oxobutanamide
CID 9641182
N-(4-bromophenyl)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]butanediamide
CID 9628532
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135684005
4-[(2E)-2-(2,5-dimethoxybenzylidene)hydrazinyl]-N-(4-fluorophenyl)-4-oxobutanamide
CID 9599562
2-(2-(5-Bromo-2-methoxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 9565512

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide (CID 6895293) is N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide is COc1ccc(OC)c(/C=N/NC(=O)CCCC(=O)Nc2cccc(Br)c2)c1.
What is the InChIKey of N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide?
The InChIKey is BEWLFZJTQJPUAX-LPYMAVHISA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-27-17-9-10-18(28-2)14(11-17)13-22-24-20(26)8-4-7-19(25)23-16-6-3-5-15(21)12-16/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,23,25)(H,24,26)/b22-13+.
What are the key properties of N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide?
N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide has a molecular weight of 448.32 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]pentanediamide is sourced from PubChem (CID 6895293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).