2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C24H36IN5O3 — CID 111377430

About 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377430) has the molecular formula C24H36IN5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111377430
• Molecular Formula: C24H36IN5O3
• Molecular Weight: 569.49 g/mol
• Exact Mass: 569.19
• IUPAC Name: 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCC(C)CC2)nc1)NCc1cc(OC)c(OC)c(OC)c1.I
• InChI: InChI=1S/C24H35N5O3.HI/c1-17-8-10-29(11-9-17)22-7-6-18(14-26-22)15-27-24(25-2)28-16-19-12-20(30-3)23(32-5)21(13-19)31-4;/h6-7,12-14,17H,8-11,15-16H2,1-5H3,(H2,25,27,28);1H
• InChIKey: YGFKFJWHMPVODY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 80.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377430) is 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCC(C)CC2)nc1)NCc1cc(OC)c(OC)c(OC)c1.I.

What is the InChIKey of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is YGFKFJWHMPVODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.HI/c1-17-8-10-29(11-9-17)22-7-6-18(14-26-22)15-27-24(25-2)28-16-19-12-20(30-3)23(32-5)21(13-19)31-4;/h6-7,12-14,17H,8-11,15-16H2,1-5H3,(H2,25,27,28);1H.

What are the key properties of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).