2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide

C24H31ClN2O4 — CID 19190069

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC
InChIInChI=1S/C24H31ClN2O4/c1-5-6-7-8-11-30-21-10-9-19(14-22(21)29-4)15-26-27-23(28)16-31-20-12-17(2)24(25)18(3)13-20/h9-10,12-15H,5-8,11,16H2,1-4H3,(H,27,28)/b26-15+
InChIKeyLLEMGNPIMANTRS-CVKSISIWSA-N
MW446.98 g/mol
LogP5.45
Rot. Bonds12

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 19190069) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID19190069
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC
InChIInChI=1S/C24H31ClN2O4/c1-5-6-7-8-11-30-21-10-9-19(14-22(21)29-4)15-26-27-23(28)16-31-20-12-17(2)24(25)18(3)13-20/h9-10,12-15H,5-8,11,16H2,1-4H3,(H,27,28)/b26-15+
InChIKeyLLEMGNPIMANTRS-CVKSISIWSA-N
XLogP5.45
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19190055
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 19190317
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 19170281
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19169737
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19207986
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515387
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190083
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5393475
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 689639
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide (CID 19190069) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide is CCCCCCOc1ccc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is LLEMGNPIMANTRS-CVKSISIWSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-5-6-7-8-11-30-21-10-9-19(14-22(21)29-4)15-26-27-23(28)16-31-20-12-17(2)24(25)18(3)13-20/h9-10,12-15H,5-8,11,16H2,1-4H3,(H,27,28)/b26-15+.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 446.98 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19190069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).