2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C24H39IN4O3 — CID 110034962

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

2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034962) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110034962
• Molecular Formula: C24H39IN4O3
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOC(CCN/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21)C1CCCC1.I
• InChI: InChI=1S/C24H38N4O3.HI/c1-4-30-21(18-9-5-6-10-18)13-15-25-24(26-17-23(29)28(2)3)27-20-14-16-31-22-12-8-7-11-19(20)22;/h7-8,11-12,18,20-21H,4-6,9-10,13-17H2,1-3H3,(H2,25,26,27);1H
• InChIKey: KGZHLRYJLNQRKH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	3.74
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-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034962) is 2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOC(CCN/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21)C1CCCC1.I.

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

The InChIKey is KGZHLRYJLNQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-4-30-21(18-9-5-6-10-18)13-15-25-24(26-17-23(29)28(2)3)27-20-14-16-31-22-12-8-7-11-19(20)22;/h7-8,11-12,18,20-21H,4-6,9-10,13-17H2,1-3H3,(H2,25,26,27);1H.

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

2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).