N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C23H31IN4O2S — CID 111372778

About N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111372778) has the molecular formula C23H31IN4O2S and a molecular weight of 554.50 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111372778
• Molecular Formula: C23H31IN4O2S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.12
• IUPAC Name: N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(\NCCSc1ccccc1)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
• InChI: InChI=1S/C23H30N4O2S.HI/c1-24-23(26-15-16-30-21-5-3-2-4-6-21)25-14-13-18-7-11-20(12-8-18)29-17-22(28)27-19-9-10-19;/h2-8,11-12,19H,9-10,13-17H2,1H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: ZKWMNZFVLROJAK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	3.46
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 N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111372778) is N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCCSc1ccccc1)NCCc1ccc(OCC(=O)NC2CC2)cc1.I.

What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The InChIKey is ZKWMNZFVLROJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S.HI/c1-24-23(26-15-16-30-21-5-3-2-4-6-21)25-14-13-18-7-11-20(12-8-18)29-17-22(28)27-19-9-10-19;/h2-8,11-12,19H,9-10,13-17H2,1H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 554.50 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111372778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).