1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C20H29N5O2 — CID 111672661

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111672661) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
• PubChem CID: 111672661
• Molecular Formula: C20H29N5O2
• Molecular Weight: 371.49 g/mol
• Exact Mass: 371.23
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)(O)c1ccco1
• InChI: InChI=1S/C20H29N5O2/c1-3-21-19(24-15-20(2,26)17-7-6-12-27-17)23-14-16-8-9-18(22-13-16)25-10-4-5-11-25/h6-9,12-13,26H,3-5,10-11,14-15H2,1-2H3,(H2,21,23,24)
• InChIKey: GKZUICWDDRSZBS-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 85.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.49
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111672661) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)(O)c1ccco1.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The InChIKey is GKZUICWDDRSZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-3-21-19(24-15-20(2,26)17-7-6-12-27-17)23-14-16-8-9-18(22-13-16)25-10-4-5-11-25/h6-9,12-13,26H,3-5,10-11,14-15H2,1-2H3,(H2,21,23,24).

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 371.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111672661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).