1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C22H32IN5O — CID 111275672

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111275672) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111275672
• Molecular Formula: C22H32IN5O
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCOc1ccc(CN(C)/C(=N\C)NCc2ccnc(N3CCCC3)c2)cc1.I
• InChI: InChI=1S/C22H31N5O.HI/c1-4-28-20-9-7-18(8-10-20)17-26(3)22(23-2)25-16-19-11-12-24-21(15-19)27-13-5-6-14-27;/h7-12,15H,4-6,13-14,16-17H2,1-3H3,(H,23,25);1H
• InChIKey: KBRNUOSIURXSTD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111275672) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N\C)NCc2ccnc(N3CCCC3)c2)cc1.I.

What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is KBRNUOSIURXSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-4-28-20-9-7-18(8-10-20)17-26(3)22(23-2)25-16-19-11-12-24-21(15-19)27-13-5-6-14-27;/h7-12,15H,4-6,13-14,16-17H2,1-3H3,(H,23,25);1H.

What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111275672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).