ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate

C31H36N2O5 — CID 66607840

About ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 66607840) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
• PubChem CID: 66607840
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(OC)c(-c2ccc(-c3ccc(OCC)nc3)cc2CNCCC(=O)C2CC2)c1
• InChI: InChI=1S/C31H36N2O5/c1-4-37-30-13-10-24(20-33-30)23-9-11-26(25(18-23)19-32-15-14-28(34)22-7-8-22)27-16-21(6-12-29(27)36-3)17-31(35)38-5-2/h6,9-13,16,18,20,22,32H,4-5,7-8,14-15,17,19H2,1-3H3
• InChIKey: BETWXBUBOJYRHI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate?

The IUPAC name of ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate (CID 66607840) is ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate?

The canonical SMILES for ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(-c3ccc(OCC)nc3)cc2CNCCC(=O)C2CC2)c1.

What is the InChIKey of ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate?

The InChIKey is BETWXBUBOJYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-4-37-30-13-10-24(20-33-30)23-9-11-26(25(18-23)19-32-15-14-28(34)22-7-8-22)27-16-21(6-12-29(27)36-3)17-31(35)38-5-2/h6,9-13,16,18,20,22,32H,4-5,7-8,14-15,17,19H2,1-3H3.

What are the key properties of ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate?

ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 516.64 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 66607840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).