N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide

C21H24BrN3O5 — CID 4540205

IUPACN'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NN=Cc2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H24BrN3O5/c1-4-30-16-7-5-15(6-8-16)24-19(26)9-10-20(27)25-23-13-14-11-17(22)21(29-3)18(12-14)28-2/h5-8,11-13H,4,9-10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyMMMHVHGYJBGQCA-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.73
Rot. Bonds10

About N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide

N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide (PubChem CID 4540205) has the molecular formula C21H24BrN3O5 and a molecular weight of 478.34 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
PubChem CID4540205
Molecular FormulaC21H24BrN3O5
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC NameN'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NN=Cc2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H24BrN3O5/c1-4-30-16-7-5-15(6-8-16)24-19(26)9-10-20(27)25-23-13-14-11-17(22)21(29-3)18(12-14)28-2/h5-8,11-13H,4,9-10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyMMMHVHGYJBGQCA-UHFFFAOYSA-N
XLogP3.73
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4210706
N'-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4557774
N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 6144716
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
CID 3313873
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3645255
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4011727
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5023320
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide (CID 4540205) is N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide is CCOc1ccc(NC(=O)CCC(=O)NN=Cc2cc(Br)c(OC)c(OC)c2)cc1.
What is the InChIKey of N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The InChIKey is MMMHVHGYJBGQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5/c1-4-30-16-7-5-15(6-8-16)24-19(26)9-10-20(27)25-23-13-14-11-17(22)21(29-3)18(12-14)28-2/h5-8,11-13H,4,9-10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide has a molecular weight of 478.34 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide is sourced from PubChem (CID 4540205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).