2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H32IN5O2 — CID 111545364

About 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111545364) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111545364
• Molecular Formula: C20H32IN5O2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC(C)N/C(=N/Cc1ccc(N2CCCC2=O)cc1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C20H31N5O2.HI/c1-5-15(2)23-20(22-14-19(27)24(3)4)21-13-16-8-10-17(11-9-16)25-12-6-7-18(25)26;/h8-11,15H,5-7,12-14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: CTDRUJVUOSCEMO-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	2.35
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111545364) is 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N/Cc1ccc(N2CCCC2=O)cc1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is CTDRUJVUOSCEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-5-15(2)23-20(22-14-19(27)24(3)4)21-13-16-8-10-17(11-9-16)25-12-6-7-18(25)26;/h8-11,15H,5-7,12-14H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111545364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).