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

C22H25Cl2N3O4 — CID 4242153

IUPACN'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
SMILESCCCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC
InChIInChI=1S/C22H25Cl2N3O4/c1-3-5-10-31-19-9-6-15(11-20(19)30-4-2)14-25-27-22(29)13-21(28)26-16-7-8-17(23)18(24)12-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyIYQAGRZWYGCKPC-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.05
Rot. Bonds11

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

N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide (PubChem CID 4242153) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
PubChem CID4242153
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC NameN'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
SMILESCCCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC
InChIInChI=1S/C22H25Cl2N3O4/c1-3-5-10-31-19-9-6-15(11-20(19)30-4-2)14-25-27-22(29)13-21(28)26-16-7-8-17(23)18(24)12-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyIYQAGRZWYGCKPC-UHFFFAOYSA-N
XLogP5.05
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.05
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-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 171979471
N-(3,4-dichlorophenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 6297265
N-(3,4-dichlorophenyl)-N'-[(Z)-(4-ethoxyphenyl)methylideneamino]propanediamide
CID 5440770
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5126791
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 110524963
[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 126162291
N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135419540
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5217446

Frequently Asked Questions

What is the IUPAC name of N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The IUPAC name of N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide (CID 4242153) is N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide.
What is the SMILES notation for N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The canonical SMILES for N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide is CCCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC.
What is the InChIKey of N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The InChIKey is IYQAGRZWYGCKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c1-3-5-10-31-19-9-6-15(11-20(19)30-4-2)14-25-27-22(29)13-21(28)26-16-7-8-17(23)18(24)12-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide has a molecular weight of 466.37 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide is sourced from PubChem (CID 4242153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).