4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C26H25Cl2N3O3 — CID 5171359

IUPAC4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCCCCc1ccc(C(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C26H25Cl2N3O3/c1-2-3-4-18-5-9-20(10-6-18)26(33)31-29-16-19-7-12-22(13-8-19)34-17-25(32)30-21-11-14-23(27)24(28)15-21/h5-16H,2-4,17H2,1H3,(H,30,32)(H,31,33)
InChIKeyBXKZDUUCPLYYIL-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.12
Rot. Bonds10

About 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 5171359) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID5171359
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCCCCc1ccc(C(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C26H25Cl2N3O3/c1-2-3-4-18-5-9-20(10-6-18)26(33)31-29-16-19-7-12-22(13-8-19)34-17-25(32)30-21-11-14-23(27)24(28)15-21/h5-16H,2-4,17H2,1H3,(H,30,32)(H,31,33)
InChIKeyBXKZDUUCPLYYIL-UHFFFAOYSA-N
XLogP6.12
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.12
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-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 19182388
4-methoxy-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 92850497
4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 96886328
[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5214777
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-chlorobenzamide
CID 96877628
N-(3,4-dichlorophenyl)-2-(4-ethylphenoxy)acetamide
CID 706860
N-(3,4-dichlorophenyl)-N'-[(Z)-(4-ethoxyphenyl)methylideneamino]propanediamide
CID 5440770
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 94832791
N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126167615
N-[(E)-benzylideneamino]-2-(4-butylphenoxy)acetamide
CID 6876624
N-(4-butylphenyl)-2-(4-formylphenoxy)acetamide
CID 23409214

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 5171359) is 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is CCCCc1ccc(C(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is BXKZDUUCPLYYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c1-2-3-4-18-5-9-20(10-6-18)26(33)31-29-16-19-7-12-22(13-8-19)34-17-25(32)30-21-11-14-23(27)24(28)15-21/h5-16H,2-4,17H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 498.41 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 5171359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).