N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide

C25H23BrClN3O3 — CID 3933609

IUPACN'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
SMILESCc1ccc(COc2ccc(C=NNC(=O)CCC(=O)Nc3ccccc3Cl)cc2Br)cc1
InChIInChI=1S/C25H23BrClN3O3/c1-17-6-8-18(9-7-17)16-33-23-11-10-19(14-20(23)26)15-28-30-25(32)13-12-24(31)29-22-5-3-2-4-21(22)27/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32)
InChIKeyJARHOOMDGVHZQD-UHFFFAOYSA-N
MW528.83 g/mol
LogP5.86
Rot. Bonds9

About N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide

N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide (PubChem CID 3933609) has the molecular formula C25H23BrClN3O3 and a molecular weight of 528.83 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
PubChem CID3933609
Molecular FormulaC25H23BrClN3O3
Molecular Weight528.83 g/mol
Exact Mass527.06
IUPAC NameN'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
SMILESCc1ccc(COc2ccc(C=NNC(=O)CCC(=O)Nc3ccccc3Cl)cc2Br)cc1
InChIInChI=1S/C25H23BrClN3O3/c1-17-6-8-18(9-7-17)16-33-23-11-10-19(14-20(23)26)15-28-30-25(32)13-12-24(31)29-22-5-3-2-4-21(22)27/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32)
InChIKeyJARHOOMDGVHZQD-UHFFFAOYSA-N
XLogP5.86
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4993085
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4991419
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 3643750
N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide
CID 136670499
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3955982
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-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133145300
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?
The IUPAC name of N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide (CID 3933609) is N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide is Cc1ccc(COc2ccc(C=NNC(=O)CCC(=O)Nc3ccccc3Cl)cc2Br)cc1.
What is the InChIKey of N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?
The InChIKey is JARHOOMDGVHZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O3/c1-17-6-8-18(9-7-17)16-33-23-11-10-19(14-20(23)26)15-28-30-25(32)13-12-24(31)29-22-5-3-2-4-21(22)27/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?
N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide has a molecular weight of 528.83 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide is sourced from PubChem (CID 3933609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).