2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C23H38IN5O — CID 111394366

About 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111394366) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• PubChem CID: 111394366
• Molecular Formula: C23H38IN5O
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)CC1CCCC1)NCc1ccc(CN2CCCC2)cc1.I
• InChI: InChI=1S/C23H37N5O.HI/c1-24-23(26-13-12-25-22(29)16-19-6-2-3-7-19)27-17-20-8-10-21(11-9-20)18-28-14-4-5-15-28;/h8-11,19H,2-7,12-18H2,1H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: MHWACZCNLICNES-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The IUPAC name of 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111394366) is 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

What is the SMILES notation for 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The canonical SMILES for 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(\NCCNC(=O)CC1CCCC1)NCc1ccc(CN2CCCC2)cc1.I.

What is the InChIKey of 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

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

What are the key properties of 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111394366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).