N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide

C18H18BrN3O3 — CID 6018291

IUPACN-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-25-14-8-6-13(7-9-14)12-20-22-18(24)11-10-17(23)21-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,24)/b20-12-
InChIKeyPETHYKWTBBCNID-NDENLUEZSA-N
MW404.26 g/mol
LogP3.33
Rot. Bonds7

About N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide

N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide (PubChem CID 6018291) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide
PubChem CID6018291
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC NameN-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-25-14-8-6-13(7-9-14)12-20-22-18(24)11-10-17(23)21-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,24)/b20-12-
InChIKeyPETHYKWTBBCNID-NDENLUEZSA-N
XLogP3.33
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
N-(2-bromophenyl)-N'-[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5244013
N-(3-chloro-2-methylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 4537562
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
N-(2,5-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3286150
N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide
CID 171980633
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 4599912
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
N'-[(E)-(4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135788644
N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide
CID 3998182
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide (CID 6018291) is N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide is COc1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide?
The InChIKey is PETHYKWTBBCNID-NDENLUEZSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-25-14-8-6-13(7-9-14)12-20-22-18(24)11-10-17(23)21-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,24)/b20-12-.
What are the key properties of N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide?
N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide has a molecular weight of 404.26 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 6018291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).