N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C19H26IN5O2S — CID 111898456

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111898456) has the molecular formula C19H26IN5O2S and a molecular weight of 515.42 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111898456
• Molecular Formula: C19H26IN5O2S
• Molecular Weight: 515.42 g/mol
• Exact Mass: 515.09
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccc(C)s1.I
• InChI: InChI=1S/C19H25N5O2S.HI/c1-3-21-19(24-11-16-9-4-13(2)27-16)23-10-14-5-7-15(8-6-14)18(26)22-12-17(20)25;/h4-9H,3,10-12H2,1-2H3,(H2,20,25)(H,22,26)(H2,21,23,24);1H
• InChIKey: JLYUUZRGHIUGCA-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	2.14
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-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111898456) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccc(C)s1.I.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is JLYUUZRGHIUGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S.HI/c1-3-21-19(24-11-16-9-4-13(2)27-16)23-10-14-5-7-15(8-6-14)18(26)22-12-17(20)25;/h4-9H,3,10-12H2,1-2H3,(H2,20,25)(H,22,26)(H2,21,23,24);1H.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 515.42 g/mol, XLogP of 2.14, 8 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-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111898456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).