ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride

C35H47ClN2O3 — CID 67877918

About ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride

ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride (PubChem CID 67877918) has the molecular formula C35H47ClN2O3 and a molecular weight of 579.23 g/mol. Its IUPAC name is ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride
• PubChem CID: 67877918
• Molecular Formula: C35H47ClN2O3
• Molecular Weight: 579.23 g/mol
• Exact Mass: 578.33
• IUPAC Name: ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride
• SMILES: CCOC(=O)C(CC)(CC)CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(C)cc3)n2)c1.Cl
• InChI: InChI=1S/C35H46N2O3.ClH/c1-5-35(6-2,34(38)40-7-3)23-24-36-32-15-10-13-30(26-32)21-22-31-14-11-16-33(37-31)27-39-25-9-8-12-29-19-17-28(4)18-20-29;/h10-11,13-22,26,36H,5-9,12,23-25,27H2,1-4H3;1H
• InChIKey: SGWJLOTXNFZDKU-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.23
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride?

The IUPAC name of ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride (CID 67877918) is ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride.

What is the SMILES notation for ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride?

The canonical SMILES for ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride is CCOC(=O)C(CC)(CC)CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(C)cc3)n2)c1.Cl.

What is the InChIKey of ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride?

The InChIKey is SGWJLOTXNFZDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O3.ClH/c1-5-35(6-2,34(38)40-7-3)23-24-36-32-15-10-13-30(26-32)21-22-31-14-11-16-33(37-31)27-39-25-9-8-12-29-19-17-28(4)18-20-29;/h10-11,13-22,26,36H,5-9,12,23-25,27H2,1-4H3;1H.

What are the key properties of ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride?

ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride has a molecular weight of 579.23 g/mol, XLogP of 8.69, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,2-diethyl-4-[3-[2-[6-[4-(4-methylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoate;hydrochloride is sourced from PubChem (CID 67877918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).