2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H38IN7O — CID 110035050

About 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035050) has the molecular formula C21H38IN7O and a molecular weight of 531.49 g/mol. Its IUPAC name is 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110035050
• Molecular Formula: C21H38IN7O
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.22
• IUPAC Name: 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N/Cc1ccn(C2CCCC2)n1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C21H37N7O.HI/c1-4-27-12-7-10-19(27)15-23-21(24-16-20(29)26(2)3)22-14-17-11-13-28(25-17)18-8-5-6-9-18;/h11,13,18-19H,4-10,12,14-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: SHLLEIHMGZMWHR-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 77.79 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	531.49
LogP ≤ 5	2.22
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'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035050) is 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN1CCCC1CN/C(=N/Cc1ccn(C2CCCC2)n1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is SHLLEIHMGZMWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O.HI/c1-4-27-12-7-10-19(27)15-23-21(24-16-20(29)26(2)3)22-14-17-11-13-28(25-17)18-8-5-6-9-18;/h11,13,18-19H,4-10,12,14-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 531.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).