2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H29IN4O3 — CID 110048566

About 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048566) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110048566
• Molecular Formula: C21H29IN4O3
• Molecular Weight: 512.39 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: Cc1occc1CN(C)/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C21H28N4O3.HI/c1-15-16(9-11-27-15)14-25(4)21(22-13-20(26)24(2)3)23-18-10-12-28-19-8-6-5-7-17(18)19;/h5-9,11,18H,10,12-14H2,1-4H3,(H,22,23);1H
• InChIKey: GWUBEVBYOJCJMC-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	3.20
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-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048566) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1occc1CN(C)/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21.I.

What is the InChIKey of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is GWUBEVBYOJCJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-15-16(9-11-27-15)14-25(4)21(22-13-20(26)24(2)3)23-18-10-12-28-19-8-6-5-7-17(18)19;/h5-9,11,18H,10,12-14H2,1-4H3,(H,22,23);1H.

What are the key properties of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[methyl-[(2-methylfuran-3-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).