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

C27H27Cl2N3O4 — CID 3428879

IUPACN'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2C)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl2N3O4/c1-3-35-25-14-19(8-11-24(25)36-17-20-9-10-21(28)15-22(20)29)16-30-32-27(34)13-12-26(33)31-23-7-5-4-6-18(23)2/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyOWBSMDIEVZVPEU-UHFFFAOYSA-N
MW528.44 g/mol
LogP6.15
Rot. Bonds11

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

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide (PubChem CID 3428879) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
PubChem CID3428879
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC NameN'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2C)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl2N3O4/c1-3-35-25-14-19(8-11-24(25)36-17-20-9-10-21(28)15-22(20)29)16-30-32-27(34)13-12-26(33)31-23-7-5-4-6-18(23)2/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyOWBSMDIEVZVPEU-UHFFFAOYSA-N
XLogP6.15
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 56.15
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-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
CID 4587458
N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide
CID 3914835
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 126186145
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3675833
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311
2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126367959
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3376367
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126370458
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126016728

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide (CID 3428879) is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2C)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The InChIKey is OWBSMDIEVZVPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-3-35-25-14-19(8-11-24(25)36-17-20-9-10-21(28)15-22(20)29)16-30-32-27(34)13-12-26(33)31-23-7-5-4-6-18(23)2/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide has a molecular weight of 528.44 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide is sourced from PubChem (CID 3428879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).