1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C24H36IN5O — CID 111985036

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111985036) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111985036
• Molecular Formula: C24H36IN5O
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(N2CCCCCC2)c1)NC(C)c1cc(C)ccc1OC.I
• InChI: InChI=1S/C24H35N5O.HI/c1-18-9-10-22(30-4)21(15-18)19(2)28-24(25-3)27-17-20-11-12-26-23(16-20)29-13-7-5-6-8-14-29;/h9-12,15-16,19H,5-8,13-14,17H2,1-4H3,(H2,25,27,28);1H
• InChIKey: HKZRKMBDSUITNL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	4.82
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-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111985036) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCCCCC2)c1)NC(C)c1cc(C)ccc1OC.I.

What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is HKZRKMBDSUITNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-18-9-10-22(30-4)21(15-18)19(2)28-24(25-3)27-17-20-11-12-26-23(16-20)29-13-7-5-6-8-14-29;/h9-12,15-16,19H,5-8,13-14,17H2,1-4H3,(H2,25,27,28);1H.

What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 4.82, 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-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111985036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).