N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide

C24H21BrClN3O4 — CID 4679540

IUPACN'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
SMILESCOc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H21BrClN3O4/c1-32-22-9-5-4-8-20(22)28-23(30)13-24(31)29-27-14-17-12-18(25)10-11-21(17)33-15-16-6-2-3-7-19(16)26/h2-12,14H,13,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyNAKZDCMJSLNUFC-UHFFFAOYSA-N
MW530.81 g/mol
LogP5.17
Rot. Bonds9

About N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide

N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide (PubChem CID 4679540) has the molecular formula C24H21BrClN3O4 and a molecular weight of 530.81 g/mol. Its IUPAC name is N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
PubChem CID4679540
Molecular FormulaC24H21BrClN3O4
Molecular Weight530.81 g/mol
Exact Mass529.04
IUPAC NameN'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
SMILESCOc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H21BrClN3O4/c1-32-22-9-5-4-8-20(22)28-23(30)13-24(31)29-27-14-17-12-18(25)10-11-21(17)33-15-16-6-2-3-7-19(16)26/h2-12,14H,13,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyNAKZDCMJSLNUFC-UHFFFAOYSA-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

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323155
N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5133389
N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 4215625
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3284699
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4669698
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376855
N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3580196
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-chloro-5-methoxyphenyl)acetamide
CID 110524973
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330906
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126328066
methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 102535216
2-(4-bromophenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19169684

Frequently Asked Questions

What is the IUPAC name of N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The IUPAC name of N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide (CID 4679540) is N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide is COc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)ccc1OCc1ccccc1Cl.
What is the InChIKey of N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The InChIKey is NAKZDCMJSLNUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O4/c1-32-22-9-5-4-8-20(22)28-23(30)13-24(31)29-27-14-17-12-18(25)10-11-21(17)33-15-16-6-2-3-7-19(16)26/h2-12,14H,13,15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide?
N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)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'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide is sourced from PubChem (CID 4679540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).