N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide

C21H24BrN3O3 — CID 126157759

IUPACN-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
SMILESCCCOc1ccc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C21H24BrN3O3/c1-2-13-28-19-11-9-16(10-12-19)15-23-25-21(27)8-4-7-20(26)24-18-6-3-5-17(22)14-18/h3,5-6,9-12,14-15H,2,4,7-8,13H2,1H3,(H,24,26)(H,25,27)/b23-15-
InChIKeyBRABKQNAGHSWPG-HAHDFKILSA-N
MW446.35 g/mol
LogP4.50
Rot. Bonds10

About N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide

N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide (PubChem CID 126157759) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
PubChem CID126157759
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC NameN-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
SMILESCCCOc1ccc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C21H24BrN3O3/c1-2-13-28-19-11-9-16(10-12-19)15-23-25-21(27)8-4-7-20(26)24-18-6-3-5-17(22)14-18/h3,5-6,9-12,14-15H,2,4,7-8,13H2,1H3,(H,24,26)(H,25,27)/b23-15-
InChIKeyBRABKQNAGHSWPG-HAHDFKILSA-N
XLogP4.50
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.50
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-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 126166086
N-(3-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 5190370
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
N-(3-methylphenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988901
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
1-(3-chlorophenyl)-3-[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 110537001
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 3901607
N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
CID 6874211

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide (CID 126157759) is N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide is CCCOc1ccc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide?
The InChIKey is BRABKQNAGHSWPG-HAHDFKILSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-2-13-28-19-11-9-16(10-12-19)15-23-25-21(27)8-4-7-20(26)24-18-6-3-5-17(22)14-18/h3,5-6,9-12,14-15H,2,4,7-8,13H2,1H3,(H,24,26)(H,25,27)/b23-15-.
What are the key properties of N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide?
N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide has a molecular weight of 446.35 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide is sourced from PubChem (CID 126157759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).