1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide

C24H41IN4O2 — CID 111797539

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111797539) has the molecular formula C24H41IN4O2 and a molecular weight of 544.52 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111797539
• Molecular Formula: C24H41IN4O2
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.23
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN(C)C1c1ccc(OC)cc1)NCCCOCC1CC1.I
• InChI: InChI=1S/C24H40N4O2.HI/c1-4-25-24(26-14-6-16-30-18-19-8-9-19)27-17-21-7-5-15-28(2)23(21)20-10-12-22(29-3)13-11-20;/h10-13,19,21,23H,4-9,14-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: YWDHXMHTVXBAFX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide (CID 111797539) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN(C)C1c1ccc(OC)cc1)NCCCOCC1CC1.I.

What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is YWDHXMHTVXBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2.HI/c1-4-25-24(26-14-6-16-30-18-19-8-9-19)27-17-21-7-5-15-28(2)23(21)20-10-12-22(29-3)13-11-20;/h10-13,19,21,23H,4-9,14-18H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 544.52 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).