N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C24H38IN5O3 — CID 111347853

About N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111347853) has the molecular formula C24H38IN5O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111347853
• Molecular Formula: C24H38IN5O3
• Molecular Weight: 571.50 g/mol
• Exact Mass: 571.20
• IUPAC Name: N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCN1CCCCCC1=O.I
• InChI: InChI=1S/C24H37N5O3.HI/c1-2-25-24(26-13-8-15-29-14-5-3-4-12-22(29)30)27-18-19-9-6-10-20(17-19)28-23(31)21-11-7-16-32-21;/h6,9-10,17,21H,2-5,7-8,11-16,18H2,1H3,(H,28,31)(H2,25,26,27);1H
• InChIKey: WDXQUWNUQZTYJB-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	3.27
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-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111347853) is N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCN1CCCCCC1=O.I.

What is the InChIKey of N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The InChIKey is WDXQUWNUQZTYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3.HI/c1-2-25-24(26-13-8-15-29-14-5-3-4-12-22(29)30)27-18-19-9-6-10-20(17-19)28-23(31)21-11-7-16-32-21;/h6,9-10,17,21H,2-5,7-8,11-16,18H2,1H3,(H,28,31)(H2,25,26,27);1H.

What are the key properties of N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 571.50 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111347853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).