N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide

C21H22BrN3O3 — CID 126166086

IUPACN-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C21H22BrN3O3/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/h2-3,5-6,9-12,14-15H,1,4,7-8,13H2,(H,24,26)(H,25,27)/b23-15-
InChIKeyUZMVUDNIUXQDAM-HAHDFKILSA-N
MW444.33 g/mol
LogP4.27
Rot. Bonds10

About N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide

N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide (PubChem CID 126166086) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide
PubChem CID126166086
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC NameN-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C21H22BrN3O3/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/h2-3,5-6,9-12,14-15H,1,4,7-8,13H2,(H,24,26)(H,25,27)/b23-15-
InChIKeyUZMVUDNIUXQDAM-HAHDFKILSA-N
XLogP4.27
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
CID 126157759
N-(3-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 5190370
N-(3-bromophenyl)-2-(4-prop-2-enoxyanilino)acetamide
CID 54821614
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
CID 6874211
N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide
CID 51061289
2-hydroxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5333365
N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide
CID 4997402
N-(4-prop-2-enoxyphenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989337
N-[(4-bromophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925636
N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4605611
N-(3-chlorophenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3336715

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide (CID 126166086) is N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide is C=CCOc1ccc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide?
The InChIKey is UZMVUDNIUXQDAM-HAHDFKILSA-N. The full InChI is InChI=1S/C21H22BrN3O3/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/h2-3,5-6,9-12,14-15H,1,4,7-8,13H2,(H,24,26)(H,25,27)/b23-15-.
What are the key properties of N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide?
N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide has a molecular weight of 444.33 g/mol, XLogP of 4.27, 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-prop-2-enoxyphenyl)methylideneamino]pentanediamide is sourced from PubChem (CID 126166086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).