2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C23H40IN5OS — CID 111666751

About 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111666751) has the molecular formula C23H40IN5OS and a molecular weight of 561.58 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• PubChem CID: 111666751
• Molecular Formula: C23H40IN5OS
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.20
• IUPAC Name: 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)CC1CCCCC1)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C23H39N5OS.HI/c1-24-23(26-13-12-25-21(29)16-18-8-4-3-5-9-18)27-17-19-10-6-14-28(2)22(19)20-11-7-15-30-20;/h7,11,15,18-19,22H,3-6,8-10,12-14,16-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: AQRZWMNLXPTKOO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The IUPAC name of 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111666751) is 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

What is the SMILES notation for 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The canonical SMILES for 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(\NCCNC(=O)CC1CCCCC1)NCC1CCCN(C)C1c1cccs1.I.

What is the InChIKey of 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The InChIKey is AQRZWMNLXPTKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5OS.HI/c1-24-23(26-13-12-25-21(29)16-18-8-4-3-5-9-18)27-17-19-10-6-14-28(2)22(19)20-11-7-15-30-20;/h7,11,15,18-19,22H,3-6,8-10,12-14,16-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 561.58 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111666751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).