1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide

C26H42IN5O — CID 111978019

About 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide (PubChem CID 111978019) has the molecular formula C26H42IN5O and a molecular weight of 567.56 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 111978019
• Molecular Formula: C26H42IN5O
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.24
• IUPAC Name: 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(=O)N1CCC(Cc2ccccc2)CC1)NC1CCN(C2CCCC2)CC1.I
• InChI: InChI=1S/C26H41N5O.HI/c1-27-26(29-23-13-17-30(18-14-23)24-9-5-6-10-24)28-20-25(32)31-15-11-22(12-16-31)19-21-7-3-2-4-8-21;/h2-4,7-8,22-24H,5-6,9-20H2,1H3,(H2,27,28,29);1H
• InChIKey: YBZYQJFTWUYEAB-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	3.66
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-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide (CID 111978019) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(=O)N1CCC(Cc2ccccc2)CC1)NC1CCN(C2CCCC2)CC1.I.

What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The InChIKey is YBZYQJFTWUYEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O.HI/c1-27-26(29-23-13-17-30(18-14-23)24-9-5-6-10-24)28-20-25(32)31-15-11-22(12-16-31)19-21-7-3-2-4-8-21;/h2-4,7-8,22-24H,5-6,9-20H2,1H3,(H2,27,28,29);1H.

What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide has a molecular weight of 567.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111978019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).