2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H32IN5O3 — CID 110052461

About 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110052461) has the molecular formula C21H32IN5O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110052461
• Molecular Formula: C21H32IN5O3
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.15
• IUPAC Name: 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)CN/C(=N/Cc1ccc(OC(C)(C)C)nc1)NCCc1ccco1.I
• InChI: InChI=1S/C21H31N5O3.HI/c1-21(2,3)29-18-9-8-16(13-23-18)14-24-20(25-15-19(27)26(4)5)22-11-10-17-7-6-12-28-17;/h6-9,12-13H,10-11,14-15H2,1-5H3,(H2,22,24,25);1H
• InChIKey: RFXBSOKPNVHEJJ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
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-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110052461) is 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1ccc(OC(C)(C)C)nc1)NCCc1ccco1.I.

What is the InChIKey of 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is RFXBSOKPNVHEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.HI/c1-21(2,3)29-18-9-8-16(13-23-18)14-24-20(25-15-19(27)26(4)5)22-11-10-17-7-6-12-28-17;/h6-9,12-13H,10-11,14-15H2,1-5H3,(H2,22,24,25);1H.

What are the key properties of 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110052461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).