N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide

C25H23BrClN3O4 — CID 4993085

IUPACN'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C25H23BrClN3O4/c1-33-23-14-18(8-11-22(23)34-16-17-6-9-19(26)10-7-17)15-28-30-25(32)13-12-24(31)29-21-5-3-2-4-20(21)27/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32)
InChIKeyOVBZMLCKRURJEB-UHFFFAOYSA-N
MW544.83 g/mol
LogP5.56
Rot. Bonds10

About N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide

N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide (PubChem CID 4993085) has the molecular formula C25H23BrClN3O4 and a molecular weight of 544.83 g/mol. Its IUPAC name is N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
PubChem CID4993085
Molecular FormulaC25H23BrClN3O4
Molecular Weight544.83 g/mol
Exact Mass543.06
IUPAC NameN'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C25H23BrClN3O4/c1-33-23-14-18(8-11-22(23)34-16-17-6-9-19(26)10-7-17)15-28-30-25(32)13-12-24(31)29-21-5-3-2-4-20(21)27/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32)
InChIKeyOVBZMLCKRURJEB-UHFFFAOYSA-N
XLogP5.56
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 55.56
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-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3933609
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
N-(2-chlorophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]butanediamide
CID 3707643
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
CID 171979469
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173
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
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?
The IUPAC name of N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide (CID 4993085) is N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide.
What is the SMILES notation for N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?
The canonical SMILES for N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?
The InChIKey is OVBZMLCKRURJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O4/c1-33-23-14-18(8-11-22(23)34-16-17-6-9-19(26)10-7-17)15-28-30-25(32)13-12-24(31)29-21-5-3-2-4-20(21)27/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?
N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide has a molecular weight of 544.83 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide is sourced from PubChem (CID 4993085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).