2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H37IN6O2 — CID 110039314

About 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039314) has the molecular formula C21H37IN6O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110039314
• Molecular Formula: C21H37IN6O2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOCCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccn2)CC1.I
• InChI: InChI=1S/C21H36N6O2.HI/c1-4-29-15-7-12-23-21(24-16-20(28)26(2)3)25-18-9-13-27(14-10-18)17-19-8-5-6-11-22-19;/h5-6,8,11,18H,4,7,9-10,12-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: LEIFFPODMXCZGG-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039314) is 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccn2)CC1.I.

What is the InChIKey of 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is LEIFFPODMXCZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2.HI/c1-4-29-15-7-12-23-21(24-16-20(28)26(2)3)25-18-9-13-27(14-10-18)17-19-8-5-6-11-22-19;/h5-6,8,11,18H,4,7,9-10,12-17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).