1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine

C21H28ClN5O — CID 110059340

About 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine

1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 110059340) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine
• PubChem CID: 110059340
• Molecular Formula: C21H28ClN5O
• Molecular Weight: 401.94 g/mol
• Exact Mass: 401.20
• IUPAC Name: 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine
• SMILES: Clc1cccnc1N1CCC(N/C(=N/CCc2ccco2)NC2CCCC2)C1
• InChI: InChI=1S/C21H28ClN5O/c22-19-8-3-11-23-20(19)27-13-10-17(15-27)26-21(25-16-5-1-2-6-16)24-12-9-18-7-4-14-28-18/h3-4,7-8,11,14,16-17H,1-2,5-6,9-10,12-13,15H2,(H2,24,25,26)
• InChIKey: YTQKLOQLVGIGAA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.94
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine?

The IUPAC name of 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine (CID 110059340) is 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine.

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

The canonical SMILES for 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine is Clc1cccnc1N1CCC(N/C(=N/CCc2ccco2)NC2CCCC2)C1.

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

The InChIKey is YTQKLOQLVGIGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c22-19-8-3-11-23-20(19)27-13-10-17(15-27)26-21(25-16-5-1-2-6-16)24-12-9-18-7-4-14-28-18/h3-4,7-8,11,14,16-17H,1-2,5-6,9-10,12-13,15H2,(H2,24,25,26).

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

1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 401.94 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110059340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).