N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

C22H33IN4O3 — CID 111399236

About N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 111399236) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
• PubChem CID: 111399236
• Molecular Formula: C22H33IN4O3
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C22H32N4O3.HI/c1-4-23-22(24-12-6-13-28-16-20-7-5-14-29-20)25-15-18-8-10-19(11-9-18)26-21(27)17(2)3;/h5,7-11,14,17H,4,6,12-13,15-16H2,1-3H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: HXUBBRNVJRNGSW-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?

The IUPAC name of N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 111399236) is N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

What is the SMILES notation for N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?

The canonical SMILES for N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCCCOCc1ccco1.I.

What is the InChIKey of N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?

The InChIKey is HXUBBRNVJRNGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-4-23-22(24-12-6-13-28-16-20-7-5-14-29-20)25-15-18-8-10-19(11-9-18)26-21(27)17(2)3;/h5,7-11,14,17H,4,6,12-13,15-16H2,1-3H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?

N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111399236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).