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

C22H35IN4O2 — CID 111907828

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

2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111907828) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111907828
• Molecular Formula: C22H35IN4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCCC1CCCC1)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C22H34N4O2.HI/c1-26(2)21(27)16-24-22(23-14-7-10-17-8-3-4-9-17)25-19-13-15-28-20-12-6-5-11-18(19)20;/h5-6,11-12,17,19H,3-4,7-10,13-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: GAQZEAXBPQWENK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111907828) is 2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCC1CCCC1)NC1CCOc2ccccc21.I.

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

The InChIKey is GAQZEAXBPQWENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-26(2)21(27)16-24-22(23-14-7-10-17-8-3-4-9-17)25-19-13-15-28-20-12-6-5-11-18(19)20;/h5-6,11-12,17,19H,3-4,7-10,13-16H2,1-2H3,(H2,23,24,25);1H.

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

2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111907828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).