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

C23H46IN5O2 — CID 110041585

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

2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110041585) has the molecular formula C23H46IN5O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110041585
• Molecular Formula: C23H46IN5O2
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCN(CC2CCOC2)CC1.I
• InChI: InChI=1S/C23H45N5O2.HI/c1-5-7-8-19(6-2)15-24-23(25-16-22(29)27(3)4)26-21-9-12-28(13-10-21)17-20-11-14-30-18-20;/h19-21H,5-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: IPOSMLBPJMOMRQ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110041585) is 2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCN(CC2CCOC2)CC1.I.

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

The InChIKey is IPOSMLBPJMOMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O2.HI/c1-5-7-8-19(6-2)15-24-23(25-16-22(29)27(3)4)26-21-9-12-28(13-10-21)17-20-11-14-30-18-20;/h19-21H,5-18H2,1-4H3,(H2,24,25,26);1H.

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

2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 551.56 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110041585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).