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

C21H32IN5O3S — CID 111774619

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

3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide (PubChem CID 111774619) has the molecular formula C21H32IN5O3S and a molecular weight of 561.49 g/mol. Its IUPAC name is 3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111774619
• Molecular Formula: C21H32IN5O3S
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.13
• IUPAC Name: 3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCCNC(=O)c1occc1C)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C21H31N5O3S.HI/c1-16-6-11-29-19(16)20(27)23-7-4-8-24-21(22-2)25-15-17(18-5-3-14-30-18)26-9-12-28-13-10-26;/h3,5-6,11,14,17H,4,7-10,12-13,15H2,1-2H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: IREOGZJGTYELEZ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	2.63
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 3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide (CID 111774619) is 3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide.

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

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

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

The InChIKey is IREOGZJGTYELEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S.HI/c1-16-6-11-29-19(16)20(27)23-7-4-8-24-21(22-2)25-15-17(18-5-3-14-30-18)26-9-12-28-13-10-26;/h3,5-6,11,14,17H,4,7-10,12-13,15H2,1-2H3,(H,23,27)(H2,22,24,25);1H.

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

3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide has a molecular weight of 561.49 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111774619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).