2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C24H37IN4O3 — CID 110049519

About 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049519) has the molecular formula C24H37IN4O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110049519
• Molecular Formula: C24H37IN4O3
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOc1ccc(C2=CCN(/C(=N/CC(=O)N(C)C)NCC3CCCCO3)CC2)cc1.I
• InChI: InChI=1S/C24H36N4O3.HI/c1-4-30-21-10-8-19(9-11-21)20-12-14-28(15-13-20)24(26-18-23(29)27(2)3)25-17-22-7-5-6-16-31-22;/h8-12,22H,4-7,13-18H2,1-3H3,(H,25,26);1H
• InChIKey: RKCHVEXQDJOGCI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
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-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049519) is 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOc1ccc(C2=CCN(/C(=N/CC(=O)N(C)C)NCC3CCCCO3)CC2)cc1.I.

What is the InChIKey of 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is RKCHVEXQDJOGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3.HI/c1-4-30-21-10-8-19(9-11-21)20-12-14-28(15-13-20)24(26-18-23(29)27(2)3)25-17-22-7-5-6-16-31-22;/h8-12,22H,4-7,13-18H2,1-3H3,(H,25,26);1H.

What are the key properties of 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).