N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide

C22H24BrCl2N3O4 — CID 5138659

IUPACN'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
SMILESCCCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OCC
InChIInChI=1S/C22H24BrCl2N3O4/c1-3-5-9-32-22-15(23)10-14(11-18(22)31-4-2)13-26-28-20(30)12-19(29)27-17-8-6-7-16(24)21(17)25/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyWNHTXXIZWJVGBK-UHFFFAOYSA-N
MW545.26 g/mol
LogP5.81
Rot. Bonds11

About N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide

N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide (PubChem CID 5138659) has the molecular formula C22H24BrCl2N3O4 and a molecular weight of 545.26 g/mol. Its IUPAC name is N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
PubChem CID5138659
Molecular FormulaC22H24BrCl2N3O4
Molecular Weight545.26 g/mol
Exact Mass543.03
IUPAC NameN'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
SMILESCCCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OCC
InChIInChI=1S/C22H24BrCl2N3O4/c1-3-5-9-32-22-15(23)10-14(11-18(22)31-4-2)13-26-28-20(30)12-19(29)27-17-8-6-7-16(24)21(17)25/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyWNHTXXIZWJVGBK-UHFFFAOYSA-N
XLogP5.81
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.26
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4995600
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4660624
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
N-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509267
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5010990
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 3643750
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 4072886
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 135554219

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide (CID 5138659) is N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide is CCCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OCC.
What is the InChIKey of N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The InChIKey is WNHTXXIZWJVGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrCl2N3O4/c1-3-5-9-32-22-15(23)10-14(11-18(22)31-4-2)13-26-28-20(30)12-19(29)27-17-8-6-7-16(24)21(17)25/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide has a molecular weight of 545.26 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide is sourced from PubChem (CID 5138659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).