1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C25H38IN5O — CID 109493024

About 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109493024) has the molecular formula C25H38IN5O and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 109493024
• Molecular Formula: C25H38IN5O
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(O)c1ccc(C(C)(C)C)cc1.I
• InChI: InChI=1S/C25H37N5O.HI/c1-5-26-24(28-17-19-8-13-23(27-16-19)30-14-6-7-15-30)29-18-22(31)20-9-11-21(12-10-20)25(2,3)4;/h8-13,16,22,31H,5-7,14-15,17-18H2,1-4H3,(H2,26,28,29);1H
• InChIKey: UXMFJCICVYDCTC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 72.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
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-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 109493024) is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(O)c1ccc(C(C)(C)C)cc1.I.

What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is UXMFJCICVYDCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O.HI/c1-5-26-24(28-17-19-8-13-23(27-16-19)30-14-6-7-15-30)29-18-22(31)20-9-11-21(12-10-20)25(2,3)4;/h8-13,16,22,31H,5-7,14-15,17-18H2,1-4H3,(H2,26,28,29);1H.

What are the key properties of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109493024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).