1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine

C24H41N5O2 — CID 111346933

About 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine

1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111346933) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
• PubChem CID: 111346933
• Molecular Formula: C24H41N5O2
• Molecular Weight: 431.63 g/mol
• Exact Mass: 431.33
• IUPAC Name: 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
• SMILES: CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCN1CCC(O)CC1
• InChI: InChI=1S/C24H41N5O2/c1-3-25-24(26-12-7-13-28-16-10-21(30)11-17-28)27-19-23(29-14-4-5-15-29)20-8-6-9-22(18-20)31-2/h6,8-9,18,21,23,30H,3-5,7,10-17,19H2,1-2H3,(H2,25,26,27)
• InChIKey: RFVPHSQJHMDJIM-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 72.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.63
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111346933) is 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCN1CCC(O)CC1.

What is the InChIKey of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?

The InChIKey is RFVPHSQJHMDJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-3-25-24(26-12-7-13-28-16-10-21(30)11-17-28)27-19-23(29-14-4-5-15-29)20-8-6-9-22(18-20)31-2/h6,8-9,18,21,23,30H,3-5,7,10-17,19H2,1-2H3,(H2,25,26,27).

What are the key properties of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?

1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 431.63 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111346933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).