N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide

C24H21BrClN3O4 — CID 171979469

IUPACN'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
SMILESCOc1cc(/C=N\NC(=O)CC(=O)Nc2cccc(Cl)c2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H21BrClN3O4/c1-32-22-11-17(7-10-21(22)33-15-16-5-8-18(25)9-6-16)14-27-29-24(31)13-23(30)28-20-4-2-3-19(26)12-20/h2-12,14H,13,15H2,1H3,(H,28,30)(H,29,31)/b27-14-
InChIKeyVYQMUZWUJDLEDJ-VYYCAZPPSA-N
MW530.81 g/mol
LogP5.17
Rot. Bonds9

About N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide

N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide (PubChem CID 171979469) has the molecular formula C24H21BrClN3O4 and a molecular weight of 530.81 g/mol. Its IUPAC name is N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
PubChem CID171979469
Molecular FormulaC24H21BrClN3O4
Molecular Weight530.81 g/mol
Exact Mass529.04
IUPAC NameN'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
SMILESCOc1cc(/C=N\NC(=O)CC(=O)Nc2cccc(Cl)c2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H21BrClN3O4/c1-32-22-11-17(7-10-21(22)33-15-16-5-8-18(25)9-6-16)14-27-29-24(31)13-23(30)28-20-4-2-3-19(26)12-20/h2-12,14H,13,15H2,1H3,(H,28,30)(H,29,31)/b27-14-
InChIKeyVYQMUZWUJDLEDJ-VYYCAZPPSA-N
XLogP5.17
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 55.17
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

1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3929514
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173
N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5126961
N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4993085
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 4680319
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4533761
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4654054

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide?
The IUPAC name of N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide (CID 171979469) is N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide.
What is the SMILES notation for N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide?
The canonical SMILES for N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide is COc1cc(/C=N\NC(=O)CC(=O)Nc2cccc(Cl)c2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide?
The InChIKey is VYQMUZWUJDLEDJ-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H21BrClN3O4/c1-32-22-11-17(7-10-21(22)33-15-16-5-8-18(25)9-6-16)14-27-29-24(31)13-23(30)28-20-4-2-3-19(26)12-20/h2-12,14H,13,15H2,1H3,(H,28,30)(H,29,31)/b27-14-.
What are the key properties of N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide?
N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide has a molecular weight of 530.81 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide is sourced from PubChem (CID 171979469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).