2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

C24H38IN5O2 — CID 111564210

About 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111564210) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111564210
• Molecular Formula: C24H38IN5O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCn1nc(C)cc1C.I
• InChI: InChI=1S/C24H37N5O2.HI/c1-5-25-24(26-14-9-15-29-19(3)16-18(2)28-29)27-17-20-10-8-13-22(30-4)23(20)31-21-11-6-7-12-21;/h8,10,13,16,21H,5-7,9,11-12,14-15,17H2,1-4H3,(H2,25,26,27);1H
• InChIKey: KKEKZXOXIMWKQB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (CID 111564210) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCn1nc(C)cc1C.I.

What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The InChIKey is KKEKZXOXIMWKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-5-25-24(26-14-9-15-29-19(3)16-18(2)28-29)27-17-20-10-8-13-22(30-4)23(20)31-21-11-6-7-12-21;/h8,10,13,16,21H,5-7,9,11-12,14-15,17H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111564210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).