N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide

C24H20BrCl2N3O3 — CID 3912997

IUPACN'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
SMILESO=C(CCC(=O)Nc1ccccc1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C24H20BrCl2N3O3/c25-20-12-16(6-9-22(20)33-15-17-7-8-18(26)13-21(17)27)14-28-30-24(32)11-10-23(31)29-19-4-2-1-3-5-19/h1-9,12-14H,10-11,15H2,(H,29,31)(H,30,32)
InChIKeyYCFIDJZCBOPZFC-UHFFFAOYSA-N
MW549.25 g/mol
LogP6.20
Rot. Bonds9

About N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide

N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide (PubChem CID 3912997) has the molecular formula C24H20BrCl2N3O3 and a molecular weight of 549.25 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
PubChem CID3912997
Molecular FormulaC24H20BrCl2N3O3
Molecular Weight549.25 g/mol
Exact Mass547.01
IUPAC NameN'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
SMILESO=C(CCC(=O)Nc1ccccc1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C24H20BrCl2N3O3/c25-20-12-16(6-9-22(20)33-15-17-7-8-18(26)13-21(17)27)14-28-30-24(32)11-10-23(31)29-19-4-2-1-3-5-19/h1-9,12-14H,10-11,15H2,(H,29,31)(H,30,32)
InChIKeyYCFIDJZCBOPZFC-UHFFFAOYSA-N
XLogP6.20
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.25
LogP ≤ 56.20
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'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3984662
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 3954725
N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
CID 4233936
N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
CID 4587458
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5023320
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126368958
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3955982
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 5217913
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide
CID 126367878
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879
N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 3901607
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4693550

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The IUPAC name of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide (CID 3912997) is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide is O=C(CCC(=O)Nc1ccccc1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The InChIKey is YCFIDJZCBOPZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl2N3O3/c25-20-12-16(6-9-22(20)33-15-17-7-8-18(26)13-21(17)27)14-28-30-24(32)11-10-23(31)29-19-4-2-1-3-5-19/h1-9,12-14H,10-11,15H2,(H,29,31)(H,30,32).
What are the key properties of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide has a molecular weight of 549.25 g/mol, XLogP of 6.20, 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-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide is sourced from PubChem (CID 3912997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).