N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide

C21H22BrN3O4 — CID 3495978

IUPACN'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESC=CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(OCC)cc2)cc1Br
InChIInChI=1S/C21H22BrN3O4/c1-3-11-29-19-10-5-15(12-18(19)22)14-23-25-21(27)13-20(26)24-16-6-8-17(9-7-16)28-4-2/h3,5-10,12,14H,1,4,11,13H2,2H3,(H,24,26)(H,25,27)
InChIKeySIABNRBXNCIFKI-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.89
Rot. Bonds10

About N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide

N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide (PubChem CID 3495978) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
PubChem CID3495978
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC NameN'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESC=CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(OCC)cc2)cc1Br
InChIInChI=1S/C21H22BrN3O4/c1-3-11-29-19-10-5-15(12-18(19)22)14-23-25-21(27)13-20(26)24-16-6-8-17(9-7-16)28-4-2/h3,5-10,12,14H,1,4,11,13H2,2H3,(H,24,26)(H,25,27)
InChIKeySIABNRBXNCIFKI-UHFFFAOYSA-N
XLogP3.89
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide (CID 3495978) is N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide is C=CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(OCC)cc2)cc1Br.
What is the InChIKey of N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The InChIKey is SIABNRBXNCIFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-3-11-29-19-10-5-15(12-18(19)22)14-23-25-21(27)13-20(26)24-16-6-8-17(9-7-16)28-4-2/h3,5-10,12,14H,1,4,11,13H2,2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide has a molecular weight of 460.33 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide is sourced from PubChem (CID 3495978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).