N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide

C18H18BrN3O4 — CID 4014434

IUPACN'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O4/c1-25-14-6-4-13(5-7-14)21-17(23)10-18(24)22-20-11-12-3-8-16(26-2)15(19)9-12/h3-9,11H,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyKRNMREUEQZJOKK-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.95
Rot. Bonds7

About N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide

N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (PubChem CID 4014434) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
PubChem CID4014434
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC NameN'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O4/c1-25-14-6-4-13(5-7-14)21-17(23)10-18(24)22-20-11-12-3-8-16(26-2)15(19)9-12/h3-9,11H,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyKRNMREUEQZJOKK-UHFFFAOYSA-N
XLogP2.95
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.95
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788590
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320
N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 5139780
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3495978
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3955982
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
CID 5156637
N'-[(2,4-dimethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3959859
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3460234

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (CID 4014434) is N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is COc1ccc(NC(=O)CC(=O)NN=Cc2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The InChIKey is KRNMREUEQZJOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-25-14-6-4-13(5-7-14)21-17(23)10-18(24)22-20-11-12-3-8-16(26-2)15(19)9-12/h3-9,11H,10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide has a molecular weight of 420.26 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is sourced from PubChem (CID 4014434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).