N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

C21H30IN5O2S — CID 111674397

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111674397) has the molecular formula C21H30IN5O2S and a molecular weight of 543.48 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111674397
• Molecular Formula: C21H30IN5O2S
• Molecular Weight: 543.48 g/mol
• Exact Mass: 543.12
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCC(C)Cc1cccs1.I
• InChI: InChI=1S/C21H29N5O2S.HI/c1-3-23-21(25-12-15(2)11-18-5-4-10-29-18)26-13-16-6-8-17(9-7-16)20(28)24-14-19(22)27;/h4-10,15H,3,11-14H2,1-2H3,(H2,22,27)(H,24,28)(H2,23,25,26);1H
• InChIKey: HJWDOKLJZSIUOK-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111674397) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCC(C)Cc1cccs1.I.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is HJWDOKLJZSIUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S.HI/c1-3-23-21(25-12-15(2)11-18-5-4-10-29-18)26-13-16-6-8-17(9-7-16)20(28)24-14-19(22)27;/h4-10,15H,3,11-14H2,1-2H3,(H2,22,27)(H,24,28)(H2,23,25,26);1H.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 543.48 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111674397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).