N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide

C23H26BrN3O5 — CID 4210706

IUPACN'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
SMILESC=CCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C23H26BrN3O5/c1-4-12-32-23-19(24)13-16(14-20(23)30-3)15-25-27-22(29)11-10-21(28)26-17-6-8-18(9-7-17)31-5-2/h4,6-9,13-15H,1,5,10-12H2,2-3H3,(H,26,28)(H,27,29)
InChIKeyOLWPYOIQVALPFF-UHFFFAOYSA-N
MW504.38 g/mol
LogP4.29
Rot. Bonds12

About N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide

N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide (PubChem CID 4210706) has the molecular formula C23H26BrN3O5 and a molecular weight of 504.38 g/mol. Its IUPAC name is N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
PubChem CID4210706
Molecular FormulaC23H26BrN3O5
Molecular Weight504.38 g/mol
Exact Mass503.11
IUPAC NameN'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
SMILESC=CCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C23H26BrN3O5/c1-4-12-32-23-19(24)13-16(14-20(23)30-3)15-25-27-22(29)11-10-21(28)26-17-6-8-18(9-7-17)31-5-2/h4,6-9,13-15H,1,5,10-12H2,2-3H3,(H,26,28)(H,27,29)
InChIKeyOLWPYOIQVALPFF-UHFFFAOYSA-N
XLogP4.29
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148844
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4557774
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3495978
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061565
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3645255
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
CID 3313873
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 6144716
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide (CID 4210706) is N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide is C=CCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1OC.
What is the InChIKey of N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The InChIKey is OLWPYOIQVALPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O5/c1-4-12-32-23-19(24)13-16(14-20(23)30-3)15-25-27-22(29)11-10-21(28)26-17-6-8-18(9-7-17)31-5-2/h4,6-9,13-15H,1,5,10-12H2,2-3H3,(H,26,28)(H,27,29).
What are the key properties of N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide has a molecular weight of 504.38 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide is sourced from PubChem (CID 4210706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).