2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C24H41IN4O2 — CID 111830380

About 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111830380) has the molecular formula C24H41IN4O2 and a molecular weight of 544.52 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111830380
• Molecular Formula: C24H41IN4O2
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C24H40N4O2.HI/c1-5-25-24(27-20-13-15-28(16-14-20)18(2)3)26-17-19-9-8-12-22(29-4)23(19)30-21-10-6-7-11-21;/h8-9,12,18,20-21H,5-7,10-11,13-17H2,1-4H3,(H2,25,26,27);1H
• InChIKey: SKHBVEREJJOJHT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	4.56
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 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111830380) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is SKHBVEREJJOJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2.HI/c1-5-25-24(27-20-13-15-28(16-14-20)18(2)3)26-17-19-9-8-12-22(29-4)23(19)30-21-10-6-7-11-21;/h8-9,12,18,20-21H,5-7,10-11,13-17H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 544.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111830380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).