1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H39IN6O — CID 111393186

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111393186) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111393186
• Molecular Formula: C22H39IN6O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NCCCOCC1CC1.I
• InChI: InChI=1S/C22H38N6O.HI/c1-3-23-22(24-10-5-15-29-18-19-6-7-19)26-17-20-8-9-21(25-16-20)28-13-11-27(4-2)12-14-28;/h8-9,16,19H,3-7,10-15,17-18H2,1-2H3,(H2,23,24,26);1H
• InChIKey: LWASFRKDBLDAAF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	2.71
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 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111393186) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NCCCOCC1CC1.I.

What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is LWASFRKDBLDAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-3-23-22(24-10-5-15-29-18-19-6-7-19)26-17-20-8-9-21(25-16-20)28-13-11-27(4-2)12-14-28;/h8-9,16,19H,3-7,10-15,17-18H2,1-2H3,(H2,23,24,26);1H.

What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).