2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H40IN5O2 — CID 111670913

About 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111670913) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111670913
• Molecular Formula: C23H40IN5O2
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCN2CCC(C)CC2)cc1.I
• InChI: InChI=1S/C23H39N5O2.HI/c1-19-11-16-28(17-12-19)15-5-13-24-23(26-18-22(29)27(2)3)25-14-10-20-6-8-21(30-4)9-7-20;/h6-9,19H,5,10-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: XBQGBWHBAXRCPZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111670913) is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCN2CCC(C)CC2)cc1.I.

What is the InChIKey of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is XBQGBWHBAXRCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-19-11-16-28(17-12-19)15-5-13-24-23(26-18-22(29)27(2)3)25-14-10-20-6-8-21(30-4)9-7-20;/h6-9,19H,5,10-18H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111670913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).