2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H36IN5O2S — CID 110047329

About 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047329) has the molecular formula C22H36IN5O2S and a molecular weight of 561.53 g/mol. Its IUPAC name is 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110047329
• Molecular Formula: C22H36IN5O2S
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.16
• IUPAC Name: 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CCN(C(=O)C2CCCCC2)C1.I
• InChI: InChI=1S/C22H35N5O2S.HI/c1-26(2)20(28)15-24-22(23-12-10-19-9-6-14-30-19)25-18-11-13-27(16-18)21(29)17-7-4-3-5-8-17;/h6,9,14,17-18H,3-5,7-8,10-13,15-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: RQVUXSATJFGMSN-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	2.71
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 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047329) is 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CCN(C(=O)C2CCCCC2)C1.I.

What is the InChIKey of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is RQVUXSATJFGMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S.HI/c1-26(2)20(28)15-24-22(23-12-10-19-9-6-14-30-19)25-18-11-13-27(16-18)21(29)17-7-4-3-5-8-17;/h6,9,14,17-18H,3-5,7-8,10-13,15-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 561.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).