1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C22H36N4O3 — CID 111796399

About 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111796399) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
• PubChem CID: 111796399
• Molecular Formula: C22H36N4O3
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.28
• IUPAC Name: 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCOc1cccc(OC)c1)NCCCN1CCCCCC1=O
• InChI: InChI=1S/C22H36N4O3/c1-3-23-22(24-13-8-16-26-15-6-4-5-12-21(26)27)25-14-9-17-29-20-11-7-10-19(18-20)28-2/h7,10-11,18H,3-6,8-9,12-17H2,1-2H3,(H2,23,24,25)
• InChIKey: QRXABIHARYAOOE-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	2.81
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-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111796399) is 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCOc1cccc(OC)c1)NCCCN1CCCCCC1=O.

What is the InChIKey of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?

The InChIKey is QRXABIHARYAOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-3-23-22(24-13-8-16-26-15-6-4-5-12-21(26)27)25-14-9-17-29-20-11-7-10-19(18-20)28-2/h7,10-11,18H,3-6,8-9,12-17H2,1-2H3,(H2,23,24,25).

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

1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 404.56 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111796399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).