2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H29BrIN5O — CID 111978475

About 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111978475) has the molecular formula C20H29BrIN5O and a molecular weight of 562.29 g/mol. Its IUPAC name is 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111978475
• Molecular Formula: C20H29BrIN5O
• Molecular Weight: 562.29 g/mol
• Exact Mass: 561.06
• IUPAC Name: 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)N1CCC(N2CC=CC2)C1.I
• InChI: InChI=1S/C20H28BrN5O.HI/c1-24(2)19(27)14-23-20(22-13-16-5-7-17(21)8-6-16)26-12-9-18(15-26)25-10-3-4-11-25;/h3-8,18H,9-15H2,1-2H3,(H,22,23);1H
• InChIKey: VFYZDWOTYYBWFA-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.29
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111978475) is 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)N1CCC(N2CC=CC2)C1.I.

What is the InChIKey of 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is VFYZDWOTYYBWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O.HI/c1-24(2)19(27)14-23-20(22-13-16-5-7-17(21)8-6-16)26-12-9-18(15-26)25-10-3-4-11-25;/h3-8,18H,9-15H2,1-2H3,(H,22,23);1H.

What are the key properties of 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 562.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111978475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).