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

C25H41N5O2 — CID 111292205

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

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111292205) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
• PubChem CID: 111292205
• Molecular Formula: C25H41N5O2
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.33
• IUPAC Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCN1CCCCCC1=O
• InChI: InChI=1S/C25H41N5O2/c1-3-26-25(27-15-9-19-30-18-6-4-5-10-24(30)31)28-20-23(29-16-7-8-17-29)21-11-13-22(32-2)14-12-21/h11-14,23H,3-10,15-20H2,1-2H3,(H2,26,27,28)
• InChIKey: LORWJFRHWFBFDR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111292205) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCN1CCCCCC1=O.

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

The InChIKey is LORWJFRHWFBFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-3-26-25(27-15-9-19-30-18-6-4-5-10-24(30)31)28-20-23(29-16-7-8-17-29)21-11-13-22(32-2)14-12-21/h11-14,23H,3-10,15-20H2,1-2H3,(H2,26,27,28).

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

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 443.64 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111292205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).