2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H28ClIN4O2 — CID 110051277

About 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110051277) has the molecular formula C21H28ClIN4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110051277
• Molecular Formula: C21H28ClIN4O2
• Molecular Weight: 530.84 g/mol
• Exact Mass: 530.09
• IUPAC Name: 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCc1ccco1)NCC1(c2ccccc2Cl)CC1.I
• InChI: InChI=1S/C21H27ClN4O2.HI/c1-26(2)19(27)14-24-20(23-12-9-16-6-5-13-28-16)25-15-21(10-11-21)17-7-3-4-8-18(17)22;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: DLVOCELXKYRCMX-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.84
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110051277) is 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccco1)NCC1(c2ccccc2Cl)CC1.I.

What is the InChIKey of 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is DLVOCELXKYRCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.HI/c1-26(2)19(27)14-24-20(23-12-9-16-6-5-13-28-16)25-15-21(10-11-21)17-7-3-4-8-18(17)22;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 530.84 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110051277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).