N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide

C21H23BrClN3O4 — CID 4559520

IUPACN'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
SMILESCCCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H23BrClN3O4/c1-3-4-9-30-21-17(22)10-14(11-18(21)29-2)13-24-26-20(28)12-19(27)25-16-7-5-15(23)6-8-16/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyXOFPJRTWPOTENL-UHFFFAOYSA-N
MW496.79 g/mol
LogP4.77
Rot. Bonds10

About N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide

N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide (PubChem CID 4559520) has the molecular formula C21H23BrClN3O4 and a molecular weight of 496.79 g/mol. Its IUPAC name is N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
PubChem CID4559520
Molecular FormulaC21H23BrClN3O4
Molecular Weight496.79 g/mol
Exact Mass495.06
IUPAC NameN'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
SMILESCCCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H23BrClN3O4/c1-3-4-9-30-21-17(22)10-14(11-18(21)29-2)13-24-26-20(28)12-19(27)25-16-7-5-15(23)6-8-16/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyXOFPJRTWPOTENL-UHFFFAOYSA-N
XLogP4.77
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.79
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
CID 7971829
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3645255
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5138659
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea
CID 110531661
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4660624
methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5174740
N-(4-chlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4651811

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide (CID 4559520) is N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide is CCCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide?
The InChIKey is XOFPJRTWPOTENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4/c1-3-4-9-30-21-17(22)10-14(11-18(21)29-2)13-24-26-20(28)12-19(27)25-16-7-5-15(23)6-8-16/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide?
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide has a molecular weight of 496.79 g/mol, XLogP of 4.77, 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-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide is sourced from PubChem (CID 4559520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).