1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C23H38IN5O — CID 111317235

About 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317235) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111317235
• Molecular Formula: C23H38IN5O
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C23H37N5O.HI/c1-4-24-23(26-20-12-15-27(16-13-20)18(2)3)25-17-19-8-10-21(11-9-19)28-14-6-5-7-22(28)29;/h8-11,18,20H,4-7,12-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: VDEFVSMFKJHSKX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317235) is 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is VDEFVSMFKJHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-4-24-23(26-20-12-15-27(16-13-20)18(2)3)25-17-19-8-10-21(11-9-19)28-14-6-5-7-22(28)29;/h8-11,18,20H,4-7,12-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).