2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide

C22H38IN5O — CID 111392808

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111392808) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111392808
• Molecular Formula: C22H38IN5O
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCCCOCC1CC1.I
• InChI: InChI=1S/C22H37N5O.HI/c1-2-23-22(24-12-7-15-28-18-19-8-9-19)26-17-20-10-11-21(25-16-20)27-13-5-3-4-6-14-27;/h10-11,16,19H,2-9,12-15,17-18H2,1H3,(H2,23,24,26);1H
• InChIKey: LJDZSFXYRRJQHH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	3.95
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 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide (CID 111392808) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCCCOCC1CC1.I.

What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?

The InChIKey is LJDZSFXYRRJQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-2-23-22(24-12-7-15-28-18-19-8-9-19)26-17-20-10-11-21(25-16-20)27-13-5-3-4-6-14-27;/h10-11,16,19H,2-9,12-15,17-18H2,1H3,(H2,23,24,26);1H.

What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111392808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).