1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C24H34IN5O2 — CID 111563353

About 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111563353) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• PubChem CID: 111563353
• Molecular Formula: C24H34IN5O2
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.18
• IUPAC Name: 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCc1ccc2c(c1)CCO2.I
• InChI: InChI=1S/C24H33N5O2.HI/c1-4-25-23(26-13-11-18-7-10-22-20(15-18)12-14-31-22)27-16-19-5-8-21(9-6-19)29-24(30)28-17(2)3;/h5-10,15,17H,4,11-14,16H2,1-3H3,(H2,25,26,27)(H2,28,29,30);1H
• InChIKey: OOFANMMFTYTTNP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 86.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
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 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The IUPAC name of 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111563353) is 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

What is the SMILES notation for 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The canonical SMILES for 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCc1ccc2c(c1)CCO2.I.

What is the InChIKey of 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The InChIKey is OOFANMMFTYTTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-4-25-23(26-13-11-18-7-10-22-20(15-18)12-14-31-22)27-16-19-5-8-21(9-6-19)29-24(30)28-17(2)3;/h5-10,15,17H,4,11-14,16H2,1-3H3,(H2,25,26,27)(H2,28,29,30);1H.

What are the key properties of 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111563353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).