N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide

C26H24Cl3N3O4 — CID 4587458

IUPACN-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl3N3O4/c1-2-35-24-13-17(7-10-23(24)36-16-18-8-9-19(27)14-21(18)29)15-30-32-26(34)12-11-25(33)31-22-6-4-3-5-20(22)28/h3-10,13-15H,2,11-12,16H2,1H3,(H,31,33)(H,32,34)
InChIKeyBJWVCAMGEDZYFY-UHFFFAOYSA-N
MW548.85 g/mol
LogP6.49
Rot. Bonds11

About N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide

N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide (PubChem CID 4587458) has the molecular formula C26H24Cl3N3O4 and a molecular weight of 548.85 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
PubChem CID4587458
Molecular FormulaC26H24Cl3N3O4
Molecular Weight548.85 g/mol
Exact Mass547.08
IUPAC NameN-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl3N3O4/c1-2-35-24-13-17(7-10-23(24)36-16-18-8-9-19(27)14-21(18)29)15-30-32-26(34)12-11-25(33)31-22-6-4-3-5-20(22)28/h3-10,13-15H,2,11-12,16H2,1H3,(H,31,33)(H,32,34)
InChIKeyBJWVCAMGEDZYFY-UHFFFAOYSA-N
XLogP6.49
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879
N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide
CID 3914835
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311
N-(2-chlorophenyl)-N'-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 5025171
2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126367959
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 19660186
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126125307
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 126186145
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126370458
2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 17245276

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide (CID 4587458) is N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide?
The InChIKey is BJWVCAMGEDZYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N3O4/c1-2-35-24-13-17(7-10-23(24)36-16-18-8-9-19(27)14-21(18)29)15-30-32-26(34)12-11-25(33)31-22-6-4-3-5-20(22)28/h3-10,13-15H,2,11-12,16H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide?
N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide has a molecular weight of 548.85 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide is sourced from PubChem (CID 4587458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).