N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide

C20H22BrN3O4 — CID 5174740

IUPACN'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(C)c2)cc(Br)c1OC
InChIInChI=1S/C20H22BrN3O4/c1-12-5-6-15(7-13(12)2)23-18(25)10-19(26)24-22-11-14-8-16(21)20(28-4)17(9-14)27-3/h5-9,11H,10H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyWCOFZGXJWHBNKD-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.56
Rot. Bonds7

About N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide

N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (PubChem CID 5174740) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
PubChem CID5174740
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC NameN'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(C)c2)cc(Br)c1OC
InChIInChI=1S/C20H22BrN3O4/c1-12-5-6-15(7-13(12)2)23-18(25)10-19(26)24-22-11-14-8-16(21)20(28-4)17(9-14)27-3/h5-9,11H,10H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyWCOFZGXJWHBNKD-UHFFFAOYSA-N
XLogP3.56
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.56
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

methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5227319
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 5094925
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505059
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379926
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 4680319
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (CID 5174740) is N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(C)c2)cc(Br)c1OC.
What is the InChIKey of N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The InChIKey is WCOFZGXJWHBNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-12-5-6-15(7-13(12)2)23-18(25)10-19(26)24-22-11-14-8-16(21)20(28-4)17(9-14)27-3/h5-9,11H,10H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide has a molecular weight of 448.32 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 5174740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).