1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

C26H40IN5O — CID 111765994

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111765994) has the molecular formula C26H40IN5O and a molecular weight of 565.54 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111765994
• Molecular Formula: C26H40IN5O
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CCN/C(=N\C)NCc1ccc(CN2CCC(O)CC2)cc1)c1cccc(C)c1.I
• InChI: InChI=1S/C26H39N5O.HI/c1-4-31(24-7-5-6-21(2)18-24)17-14-28-26(27-3)29-19-22-8-10-23(11-9-22)20-30-15-12-25(32)13-16-30;/h5-11,18,25,32H,4,12-17,19-20H2,1-3H3,(H2,27,28,29);1H
• InChIKey: OEBCEWHKDBWKCZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 63.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	3.76
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-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111765994) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is CCN(CCN/C(=N\C)NCc1ccc(CN2CCC(O)CC2)cc1)c1cccc(C)c1.I.

What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is OEBCEWHKDBWKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O.HI/c1-4-31(24-7-5-6-21(2)18-24)17-14-28-26(27-3)29-19-22-8-10-23(11-9-22)20-30-15-12-25(32)13-16-30;/h5-11,18,25,32H,4,12-17,19-20H2,1-3H3,(H2,27,28,29);1H.

What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 565.54 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111765994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).