1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

C23H35N3O4 — CID 110057616

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 110057616) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
• PubChem CID: 110057616
• Molecular Formula: C23H35N3O4
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.26
• IUPAC Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
• SMILES: CCOCCCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCc1ccco1
• InChI: InChI=1S/C23H35N3O4/c1-4-28-14-7-12-24-23(25-13-11-20-10-6-15-29-20)26-17-22(27)19-8-5-9-21(16-19)30-18(2)3/h5-6,8-10,15-16,18,22,27H,4,7,11-14,17H2,1-3H3,(H2,24,25,26)
• InChIKey: PNUJYIKMSLWSPK-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	3.30
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-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?

The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 110057616) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?

The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is CCOCCCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCc1ccco1.

What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?

The InChIKey is PNUJYIKMSLWSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-28-14-7-12-24-23(25-13-11-20-10-6-15-29-20)26-17-22(27)19-8-5-9-21(16-19)30-18(2)3/h5-6,8-10,15-16,18,22,27H,4,7,11-14,17H2,1-3H3,(H2,24,25,26).

What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 417.55 g/mol, XLogP of 3.30, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 110057616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).