N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C23H34IN5O2S — CID 111374626

About N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111374626) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• PubChem CID: 111374626
• Molecular Formula: C23H34IN5O2S
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.15
• IUPAC Name: N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCNC(=O)c1cccs1.I
• InChI: InChI=1S/C23H33N5O2S.HI/c1-2-24-23(26-11-6-10-25-22(29)21-9-5-16-31-21)27-17-19-7-3-4-8-20(19)18-28-12-14-30-15-13-28;/h3-5,7-9,16H,2,6,10-15,17-18H2,1H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: ZYNBYESFAVZVCF-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111374626) is N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCNC(=O)c1cccs1.I.

What is the InChIKey of N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The InChIKey is ZYNBYESFAVZVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-2-24-23(26-11-6-10-25-22(29)21-9-5-16-31-21)27-17-19-7-3-4-8-20(19)18-28-12-14-30-15-13-28;/h3-5,7-9,16H,2,6,10-15,17-18H2,1H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111374626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).