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

C28H28Cl3N3O4 — CID 126158323

IUPACN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide
SMILESCCOc1cc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Cl)c2C)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H28Cl3N3O4/c1-3-37-26-15-19(11-13-25(26)38-17-20-10-12-22(30)23(31)14-20)16-32-34-28(36)9-5-8-27(35)33-24-7-4-6-21(29)18(24)2/h4,6-7,10-16H,3,5,8-9,17H2,1-2H3,(H,33,35)(H,34,36)/b32-16-
InChIKeyJGZYBSGJDWYIJE-ZMGVVAQMSA-N
MW576.91 g/mol
LogP7.19
Rot. Bonds12

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

N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide (PubChem CID 126158323) has the molecular formula C28H28Cl3N3O4 and a molecular weight of 576.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide
PubChem CID126158323
Molecular FormulaC28H28Cl3N3O4
Molecular Weight576.91 g/mol
Exact Mass575.11
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide
SMILESCCOc1cc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Cl)c2C)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H28Cl3N3O4/c1-3-37-26-15-19(11-13-25(26)38-17-20-10-12-22(30)23(31)14-20)16-32-34-28(36)9-5-8-27(35)33-24-7-4-6-21(29)18(24)2/h4,6-7,10-16H,3,5,8-9,17H2,1-2H3,(H,33,35)(H,34,36)/b32-16-
InChIKeyJGZYBSGJDWYIJE-ZMGVVAQMSA-N
XLogP7.19
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 57.19
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'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide
CID 126168992
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126212779
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
CID 4587458

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide (CID 126158323) is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide is CCOc1cc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Cl)c2C)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide?
The InChIKey is JGZYBSGJDWYIJE-ZMGVVAQMSA-N. The full InChI is InChI=1S/C28H28Cl3N3O4/c1-3-37-26-15-19(11-13-25(26)38-17-20-10-12-22(30)23(31)14-20)16-32-34-28(36)9-5-8-27(35)33-24-7-4-6-21(29)18(24)2/h4,6-7,10-16H,3,5,8-9,17H2,1-2H3,(H,33,35)(H,34,36)/b32-16-.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide?
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide has a molecular weight of 576.91 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide is sourced from PubChem (CID 126158323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).