N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide

C27H24BrClN4O4 — CID 5009652

IUPACN'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C27H24BrClN4O4/c1-17-7-8-21(13-23(17)29)32-25(34)9-10-26(35)33-31-15-18-11-22(28)27(24(12-18)36-2)37-16-20-6-4-3-5-19(20)14-30/h3-8,11-13,15H,9-10,16H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyRCPNIZQVWPAOKV-UHFFFAOYSA-N
MW583.87 g/mol
LogP5.74
Rot. Bonds10

About N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide

N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide (PubChem CID 5009652) has the molecular formula C27H24BrClN4O4 and a molecular weight of 583.87 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
PubChem CID5009652
Molecular FormulaC27H24BrClN4O4
Molecular Weight583.87 g/mol
Exact Mass582.07
IUPAC NameN'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C27H24BrClN4O4/c1-17-7-8-21(13-23(17)29)32-25(34)9-10-26(35)33-31-15-18-11-22(28)27(24(12-18)36-2)37-16-20-6-4-3-5-19(20)14-30/h3-8,11-13,15H,9-10,16H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyRCPNIZQVWPAOKV-UHFFFAOYSA-N
XLogP5.74
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.87
LogP ≤ 55.74
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-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide
CID 4039203
ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 3475732
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4002758
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5036413
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5023320
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 126371504
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 3670628
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 5217913
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126337604

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?
The IUPAC name of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide (CID 5009652) is N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1C#N.
What is the InChIKey of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?
The InChIKey is RCPNIZQVWPAOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN4O4/c1-17-7-8-21(13-23(17)29)32-25(34)9-10-26(35)33-31-15-18-11-22(28)27(24(12-18)36-2)37-16-20-6-4-3-5-19(20)14-30/h3-8,11-13,15H,9-10,16H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide has a molecular weight of 583.87 g/mol, XLogP of 5.74, 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-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide is sourced from PubChem (CID 5009652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).