N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

C22H40IN5O2 — CID 111651491

About N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 111651491) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
• PubChem CID: 111651491
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCCN(C)CCCOC.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-6-18(3)21(28)26-20-11-8-10-19(16-20)17-25-22(23-7-2)24-12-14-27(4)13-9-15-29-5;/h8,10-11,16,18H,6-7,9,12-15,17H2,1-5H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: NDIXRZPSPGFUJN-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	3.31
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-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 111651491) is N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

What is the SMILES notation for N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?

The canonical SMILES for N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCCN(C)CCCOC.I.

What is the InChIKey of N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?

The InChIKey is NDIXRZPSPGFUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-6-18(3)21(28)26-20-11-8-10-19(16-20)17-25-22(23-7-2)24-12-14-27(4)13-9-15-29-5;/h8,10-11,16,18H,6-7,9,12-15,17H2,1-5H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?

N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 3.31, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 111651491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).