1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C22H32IN5O — CID 111762016

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111762016) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111762016
• Molecular Formula: C22H32IN5O
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OC)cc1)NCc1ccnc(N2CCCCCC2)c1.I
• InChI: InChI=1S/C22H31N5O.HI/c1-23-22(25-16-18-7-9-20(28-2)10-8-18)26-17-19-11-12-24-21(15-19)27-13-5-3-4-6-14-27;/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H2,23,25,26);1H
• InChIKey: PZNHUQDHBZFUJI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	3.95
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-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111762016) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)NCc1ccnc(N2CCCCCC2)c1.I.

What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

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

What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111762016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).