1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C21H34IN5O2 — CID 111569622

About 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111569622) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• PubChem CID: 111569622
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OCC2CC2)nc1)NCC1(C(=O)N(C)C)CCCC1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-22-20(25-15-21(10-4-5-11-21)19(27)26(2)3)24-13-17-8-9-18(23-12-17)28-14-16-6-7-16;/h8-9,12,16H,4-7,10-11,13-15H2,1-3H3,(H2,22,24,25);1H
• InChIKey: GVFJKRQIDKMEEY-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The IUPAC name of 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111569622) is 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The canonical SMILES for 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is C/N=C(/NCc1ccc(OCC2CC2)nc1)NCC1(C(=O)N(C)C)CCCC1.I.

What is the InChIKey of 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The InChIKey is GVFJKRQIDKMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-22-20(25-15-21(10-4-5-11-21)19(27)26(2)3)24-13-17-8-9-18(23-12-17)28-14-16-6-7-16;/h8-9,12,16H,4-7,10-11,13-15H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111569622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).