2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H32ClIN6O — CID 110033496

About 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110033496) has the molecular formula C19H32ClIN6O and a molecular weight of 522.86 g/mol. Its IUPAC name is 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110033496
• Molecular Formula: C19H32ClIN6O
• Molecular Weight: 522.86 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCCc1ccc(Cl)nc1.I
• InChI: InChI=1S/C19H31ClN6O.HI/c1-4-26-11-5-6-16(26)13-23-19(24-14-18(27)25(2)3)21-10-9-15-7-8-17(20)22-12-15;/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3,(H2,21,23,24);1H
• InChIKey: SWGJKEQKZSOHKB-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.86
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110033496) is 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCCc1ccc(Cl)nc1.I.

What is the InChIKey of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is SWGJKEQKZSOHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN6O.HI/c1-4-26-11-5-6-16(26)13-23-19(24-14-18(27)25(2)3)21-10-9-15-7-8-17(20)22-12-15;/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3,(H2,21,23,24);1H.

What are the key properties of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 522.86 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110033496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).