1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine

C22H30ClN5O2 — CID 109463476

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 109463476) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
• PubChem CID: 109463476
• Molecular Formula: C22H30ClN5O2
• Molecular Weight: 431.97 g/mol
• Exact Mass: 431.21
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(OCCOC)nc1)NC1CCN(c2cccc(Cl)c2)C1
• InChI: InChI=1S/C22H30ClN5O2/c1-3-24-22(26-15-17-7-8-21(25-14-17)30-12-11-29-2)27-19-9-10-28(16-19)20-6-4-5-18(23)13-20/h4-8,13-14,19H,3,9-12,15-16H2,1-2H3,(H2,24,26,27)
• InChIKey: WSRROWSFFHOCNW-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.97
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 109463476) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.

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

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCCOC)nc1)NC1CCN(c2cccc(Cl)c2)C1.

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

The InChIKey is WSRROWSFFHOCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-3-24-22(26-15-17-7-8-21(25-14-17)30-12-11-29-2)27-19-9-10-28(16-19)20-6-4-5-18(23)13-20/h4-8,13-14,19H,3,9-12,15-16H2,1-2H3,(H2,24,26,27).

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 431.97 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 109463476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).