N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C20H33ClIN5O — CID 109462777

About N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 109462777) has the molecular formula C20H33ClIN5O and a molecular weight of 521.88 g/mol. Its IUPAC name is N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
• PubChem CID: 109462777
• Molecular Formula: C20H33ClIN5O
• Molecular Weight: 521.88 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)C(C)(C)C)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C20H32ClN5O.HI/c1-5-22-19(24-11-10-23-18(27)20(2,3)4)25-16-9-12-26(14-16)17-8-6-7-15(21)13-17;/h6-8,13,16H,5,9-12,14H2,1-4H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: IZTZPDAQZWZVSA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.88
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?

The IUPAC name of N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 109462777) is N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

What is the SMILES notation for N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?

The canonical SMILES for N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)(C)C)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?

The InChIKey is IZTZPDAQZWZVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O.HI/c1-5-22-19(24-11-10-23-18(27)20(2,3)4)25-16-9-12-26(14-16)17-8-6-7-15(21)13-17;/h6-8,13,16H,5,9-12,14H2,1-4H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?

N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 521.88 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 109462777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).