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

C25H33IN4O2 — CID 110039832

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

2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039832) has the molecular formula C25H33IN4O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is 2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110039832
• Molecular Formula: C25H33IN4O2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(/NC1CCOc2ccccc21)N1CCC(Cc2ccccc2)C1.I
• InChI: InChI=1S/C25H32N4O2.HI/c1-28(2)24(30)17-26-25(27-22-13-15-31-23-11-7-6-10-21(22)23)29-14-12-20(18-29)16-19-8-4-3-5-9-19;/h3-11,20,22H,12-18H2,1-2H3,(H,26,27);1H
• InChIKey: AVSQGPXRPXCHKY-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039832) is 2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NC1CCOc2ccccc21)N1CCC(Cc2ccccc2)C1.I.

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

The InChIKey is AVSQGPXRPXCHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.HI/c1-28(2)24(30)17-26-25(27-22-13-15-31-23-11-7-6-10-21(22)23)29-14-12-20(18-29)16-19-8-4-3-5-9-19;/h3-11,20,22H,12-18H2,1-2H3,(H,26,27);1H.

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

2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).