1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C21H29ClIN5 — CID 111196985

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111196985) has the molecular formula C21H29ClIN5 and a molecular weight of 513.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111196985
• Molecular Formula: C21H29ClIN5
• Molecular Weight: 513.86 g/mol
• Exact Mass: 513.12
• IUPAC Name: 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCc1ccc(Cl)cc1.I
• InChI: InChI=1S/C21H28ClN5.HI/c1-2-23-21(24-12-11-17-5-8-19(22)9-6-17)26-16-18-7-10-20(25-15-18)27-13-3-4-14-27;/h5-10,15H,2-4,11-14,16H2,1H3,(H2,23,24,26);1H
• InChIKey: FDNHUNYAPDMITG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.86
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111196985) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is FDNHUNYAPDMITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5.HI/c1-2-23-21(24-12-11-17-5-8-19(22)9-6-17)26-16-18-7-10-20(25-15-18)27-13-3-4-14-27;/h5-10,15H,2-4,11-14,16H2,1H3,(H2,23,24,26);1H.

What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 513.86 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111196985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).