2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H38IN5O2S — CID 110036806

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036806) has the molecular formula C23H38IN5O2S and a molecular weight of 575.56 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110036806
• Molecular Formula: C23H38IN5O2S
• Molecular Weight: 575.56 g/mol
• Exact Mass: 575.18
• IUPAC Name: 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC1CN(C(CN/C(=N\CC(=O)N(C)C)NC2CC3CCC2C3)c2cccs2)CCO1.I
• InChI: InChI=1S/C23H37N5O2S.HI/c1-16-15-28(8-9-30-16)20(21-5-4-10-31-21)13-24-23(25-14-22(29)27(2)3)26-19-12-17-6-7-18(19)11-17;/h4-5,10,16-20H,6-9,11-15H2,1-3H3,(H2,24,25,26);1H
• InChIKey: CYGNYPQHVPCXQX-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.56
LogP ≤ 5	2.94
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-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036806) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC1CN(C(CN/C(=N\CC(=O)N(C)C)NC2CC3CCC2C3)c2cccs2)CCO1.I.

What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is CYGNYPQHVPCXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2S.HI/c1-16-15-28(8-9-30-16)20(21-5-4-10-31-21)13-24-23(25-14-22(29)27(2)3)26-19-12-17-6-7-18(19)11-17;/h4-5,10,16-20H,6-9,11-15H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 575.56 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).