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

C24H34IN5O3 — CID 111885760

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

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111885760) has the molecular formula C24H34IN5O3 and a molecular weight of 567.47 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111885760
• Molecular Formula: C24H34IN5O3
• Molecular Weight: 567.47 g/mol
• Exact Mass: 567.17
• IUPAC Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCC(c1ccco1)N1CCCC1)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C24H33N5O3.HI/c1-28(2)23(30)17-26-24(27-19-11-15-32-21-9-4-3-8-18(19)21)25-16-20(22-10-7-14-31-22)29-12-5-6-13-29;/h3-4,7-10,14,19-20H,5-6,11-13,15-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: HIJYRIUDPTUXLQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	3.18
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)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111885760) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC(c1ccco1)N1CCCC1)NC1CCOc2ccccc21.I.

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

The InChIKey is HIJYRIUDPTUXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3.HI/c1-28(2)23(30)17-26-24(27-19-11-15-32-21-9-4-3-8-18(19)21)25-16-20(22-10-7-14-31-22)29-12-5-6-13-29;/h3-4,7-10,14,19-20H,5-6,11-13,15-17H2,1-2H3,(H2,25,26,27);1H.

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

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 567.47 g/mol, XLogP of 3.18, 7 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)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111885760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).