1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C21H29FN4O2 — CID 111571561

About 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111571561) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• PubChem CID: 111571561
• Molecular Formula: C21H29FN4O2
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.23
• IUPAC Name: 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• SMILES: C/N=C(/NCc1oc2ccc(F)cc2c1C)NCC1(C(=O)N(C)C)CCCC1
• InChI: InChI=1S/C21H29FN4O2/c1-14-16-11-15(22)7-8-17(16)28-18(14)12-24-20(23-2)25-13-21(9-5-6-10-21)19(27)26(3)4/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H2,23,24,25)
• InChIKey: GPGLMVMKFIRSJH-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The IUPAC name of 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111571561) is 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is C/N=C(/NCc1oc2ccc(F)cc2c1C)NCC1(C(=O)N(C)C)CCCC1.

What is the InChIKey of 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The InChIKey is GPGLMVMKFIRSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-14-16-11-15(22)7-8-17(16)28-18(14)12-24-20(23-2)25-13-21(9-5-6-10-21)19(27)26(3)4/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111571561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).