2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C21H34IN5O3 — CID 111996440

About 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111996440) has the molecular formula C21H34IN5O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111996440
• Molecular Formula: C21H34IN5O3
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCN(CC2CCOC2)CC1.I
• InChI: InChI=1S/C21H33N5O3.HI/c1-23-21(24-12-16-3-2-4-19(11-16)29-15-20(22)27)25-18-5-8-26(9-6-18)13-17-7-10-28-14-17;/h2-4,11,17-18H,5-10,12-15H2,1H3,(H2,22,27)(H2,23,24,25);1H
• InChIKey: RLLICQQMGPKQMG-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 101.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111996440) is 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCN(CC2CCOC2)CC1.I.

What is the InChIKey of 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The InChIKey is RLLICQQMGPKQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.HI/c1-23-21(24-12-16-3-2-4-19(11-16)29-15-20(22)27)25-18-5-8-26(9-6-18)13-17-7-10-28-14-17;/h2-4,11,17-18H,5-10,12-15H2,1H3,(H2,22,27)(H2,23,24,25);1H.

What are the key properties of 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111996440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).