2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H31IN6O2 — CID 110048992

About 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048992) has the molecular formula C23H31IN6O2 and a molecular weight of 550.45 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110048992
• Molecular Formula: C23H31IN6O2
• Molecular Weight: 550.45 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NC1CCN(c2ccccn2)C1)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C23H30N6O2.HI/c1-28(2)22(30)15-25-23(27-19-11-14-31-20-8-4-3-7-18(19)20)26-17-10-13-29(16-17)21-9-5-6-12-24-21;/h3-9,12,17,19H,10-11,13-16H2,1-2H3,(H2,25,26,27);1H
• InChIKey: NYUFKJXGOZFZNS-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	2.43
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-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048992) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NC1CCN(c2ccccn2)C1)NC1CCOc2ccccc21.I.

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

The InChIKey is NYUFKJXGOZFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.HI/c1-28(2)22(30)15-25-23(27-19-11-14-31-20-8-4-3-7-18(19)20)26-17-10-13-29(16-17)21-9-5-6-12-24-21;/h3-9,12,17,19H,10-11,13-16H2,1-2H3,(H2,25,26,27);1H.

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

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 550.45 g/mol, XLogP of 2.43, 5 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-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).