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

C23H34IN5O — CID 111685701

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

1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111685701) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111685701
• Molecular Formula: C23H34IN5O
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC(C)Oc1cccc(C)c1.I
• InChI: InChI=1S/C23H33N5O.HI/c1-4-24-23(26-16-19(3)29-21-9-7-8-18(2)14-21)27-17-20-10-11-25-22(15-20)28-12-5-6-13-28;/h7-11,14-15,19H,4-6,12-13,16-17H2,1-3H3,(H2,24,26,27);1H
• InChIKey: OOANGXCVVYOGIO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	4.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111685701) is 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC(C)Oc1cccc(C)c1.I.

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

The InChIKey is OOANGXCVVYOGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-4-24-23(26-16-19(3)29-21-9-7-8-18(2)14-21)27-17-20-10-11-25-22(15-20)28-12-5-6-13-28;/h7-11,14-15,19H,4-6,12-13,16-17H2,1-3H3,(H2,24,26,27);1H.

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

1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111685701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).