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

C21H36IN5O2S — CID 110036338

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

2-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036338) has the molecular formula C21H36IN5O2S and a molecular weight of 549.52 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110036338
• Molecular Formula: C21H36IN5O2S
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.16
• IUPAC Name: 2-[[(cyclopentylamino)-[[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)NC2CCCC2)c2cccs2)CCO1.I
• InChI: InChI=1S/C21H35N5O2S.HI/c1-16-15-26(10-11-28-16)18(19-9-6-12-29-19)13-22-21(23-14-20(27)25(2)3)24-17-7-4-5-8-17;/h6,9,12,16-18H,4-5,7-8,10-11,13-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: UCJDSHWYMQZLJA-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	2.69
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-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036338) is 2-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(cyclopentylamino)-[[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)NC2CCCC2)c2cccs2)CCO1.I.

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

The InChIKey is UCJDSHWYMQZLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S.HI/c1-16-15-26(10-11-28-16)18(19-9-6-12-29-19)13-22-21(23-14-20(27)25(2)3)24-17-7-4-5-8-17;/h6,9,12,16-18H,4-5,7-8,10-11,13-15H2,1-3H3,(H2,22,23,24);1H.

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

2-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 549.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).