1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C23H40IN5O — CID 111623809

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111623809) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111623809
• Molecular Formula: C23H40IN5O
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC1CCCOC1C(C)(C)C.I
• InChI: InChI=1S/C23H39N5O.HI/c1-5-24-22(27-17-19-9-8-14-29-21(19)23(2,3)4)26-16-18-10-11-20(25-15-18)28-12-6-7-13-28;/h10-11,15,19,21H,5-9,12-14,16-17H2,1-4H3,(H2,24,26,27);1H
• InChIKey: WMRASOFOKHZGBF-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	4.20
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 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111623809) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC1CCCOC1C(C)(C)C.I.

What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is WMRASOFOKHZGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-5-24-22(27-17-19-9-8-14-29-21(19)23(2,3)4)26-16-18-10-11-20(25-15-18)28-12-6-7-13-28;/h10-11,15,19,21H,5-9,12-14,16-17H2,1-4H3,(H2,24,26,27);1H.

What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111623809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).