N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide

C26H25BrClN3O4 — CID 3966559

IUPACN'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H25BrClN3O4/c1-17-3-9-21(10-4-17)30-24(32)11-12-25(33)31-29-15-19-13-22(27)26(23(14-19)34-2)35-16-18-5-7-20(28)8-6-18/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyDPCNPGWRKUUDRF-UHFFFAOYSA-N
MW558.86 g/mol
LogP5.87
Rot. Bonds10

About N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide

N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide (PubChem CID 3966559) has the molecular formula C26H25BrClN3O4 and a molecular weight of 558.86 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
PubChem CID3966559
Molecular FormulaC26H25BrClN3O4
Molecular Weight558.86 g/mol
Exact Mass557.07
IUPAC NameN'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H25BrClN3O4/c1-17-3-9-21(10-4-17)30-24(32)11-12-25(33)31-29-15-19-13-22(27)26(23(14-19)34-2)35-16-18-5-7-20(28)8-6-18/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyDPCNPGWRKUUDRF-UHFFFAOYSA-N
XLogP5.87
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126190473
N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364041
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5023320
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 5217913
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3287362

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide?
The IUPAC name of N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide (CID 3966559) is N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide?
The InChIKey is DPCNPGWRKUUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN3O4/c1-17-3-9-21(10-4-17)30-24(32)11-12-25(33)31-29-15-19-13-22(27)26(23(14-19)34-2)35-16-18-5-7-20(28)8-6-18/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide?
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide has a molecular weight of 558.86 g/mol, XLogP of 5.87, 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-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide is sourced from PubChem (CID 3966559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).