2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H36IN5O — CID 111841779

About 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111841779) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111841779
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCC(c1ccccc1)N1CCCC1)NC1CCCC1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-26(2)21(28)17-24-22(25-19-12-6-7-13-19)23-16-20(27-14-8-9-15-27)18-10-4-3-5-11-18;/h3-5,10-11,19-20H,6-9,12-17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: KTVBJSKRKXMJRS-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.01
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-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111841779) is 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC(c1ccccc1)N1CCCC1)NC1CCCC1.I.

What is the InChIKey of 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is KTVBJSKRKXMJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-26(2)21(28)17-24-22(25-19-12-6-7-13-19)23-16-20(27-14-8-9-15-27)18-10-4-3-5-11-18;/h3-5,10-11,19-20H,6-9,12-17H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111841779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).