2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H34IN7O2 — CID 110039156

About 2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039156) has the molecular formula C19H34IN7O2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110039156
• Molecular Formula: C19H34IN7O2
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOCCCN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C19H33N7O2.HI/c1-4-28-14-6-11-20-18(23-15-17(27)25(2)3)24-16-7-12-26(13-8-16)19-21-9-5-10-22-19;/h5,9-10,16H,4,6-8,11-15H2,1-3H3,(H2,20,23,24);1H
• InChIKey: AQZNJTWFRZBXOK-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039156) is 2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccn2)CC1.I.

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

The InChIKey is AQZNJTWFRZBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O2.HI/c1-4-28-14-6-11-20-18(23-15-17(27)25(2)3)24-16-7-12-26(13-8-16)19-21-9-5-10-22-19;/h5,9-10,16H,4,6-8,11-15H2,1-3H3,(H2,20,23,24);1H.

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

2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).