N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C22H34IN5O3S — CID 111774613

About N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 111774613) has the molecular formula C22H34IN5O3S and a molecular weight of 575.52 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
• PubChem CID: 111774613
• Molecular Formula: C22H34IN5O3S
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.14
• IUPAC Name: N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCNC(=O)c1occc1C.I
• InChI: InChI=1S/C22H33N5O3S.HI/c1-3-23-22(25-9-5-8-24-21(28)20-17(2)7-12-30-20)26-16-18(19-6-4-15-31-19)27-10-13-29-14-11-27;/h4,6-7,12,15,18H,3,5,8-11,13-14,16H2,1-2H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: KXRZIQBRRRERNR-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 111774613) is N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCNC(=O)c1occc1C.I.

What is the InChIKey of N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The InChIKey is KXRZIQBRRRERNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S.HI/c1-3-23-22(25-9-5-8-24-21(28)20-17(2)7-12-30-20)26-16-18(19-6-4-15-31-19)27-10-13-29-14-11-27;/h4,6-7,12,15,18H,3,5,8-11,13-14,16H2,1-2H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 575.52 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 111774613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).