2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H33IN4O4 — CID 110044694

About 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044694) has the molecular formula C21H33IN4O4 and a molecular weight of 532.42 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110044694
• Molecular Formula: C21H33IN4O4
• Molecular Weight: 532.42 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC(COC1CCOC1)N/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C21H32N4O4.HI/c1-15(13-29-16-8-10-27-14-16)23-21(22-12-20(26)25(2)3)24-18-9-11-28-19-7-5-4-6-17(18)19;/h4-7,15-16,18H,8-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: SUJHOGQEEYSVEK-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.42
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044694) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(COC1CCOC1)N/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21.I.

What is the InChIKey of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is SUJHOGQEEYSVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4.HI/c1-15(13-29-16-8-10-27-14-16)23-21(22-12-20(26)25(2)3)24-18-9-11-28-19-7-5-4-6-17(18)19;/h4-7,15-16,18H,8-14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 532.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).