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

C22H36IN5O2 — CID 110046280

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

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046280) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110046280
• Molecular Formula: C22H36IN5O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC1CN(C(C)C)CC1N/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C22H35N5O2.HI/c1-15(2)27-13-16(3)19(14-27)25-22(23-12-21(28)26(4)5)24-18-10-11-29-20-9-7-6-8-17(18)20;/h6-9,15-16,18-19H,10-14H2,1-5H3,(H2,23,24,25);1H
• InChIKey: NARVGRJVJPEHAC-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	2.48
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-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046280) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-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)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC1CN(C(C)C)CC1N/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21.I.

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

The InChIKey is NARVGRJVJPEHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-15(2)27-13-16(3)19(14-27)25-22(23-12-21(28)26(4)5)24-18-10-11-29-20-9-7-6-8-17(18)20;/h6-9,15-16,18-19H,10-14H2,1-5H3,(H2,23,24,25);1H.

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

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 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)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).