N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H36IN5O3 — CID 111622845

About N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111622845) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111622845
• Molecular Formula: C22H36IN5O3
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(=O)NCC(N)=O)cc1)NCC1CCCOC1C(C)(C)C.I
• InChI: InChI=1S/C22H35N5O3.HI/c1-22(2,3)19-17(6-5-11-30-19)13-27-21(24-4)26-12-15-7-9-16(10-8-15)20(29)25-14-18(23)28;/h7-10,17,19H,5-6,11-14H2,1-4H3,(H2,23,28)(H,25,29)(H2,24,26,27);1H
• InChIKey: IJXDXOKFXSWCHC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	2.03
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-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111622845) is N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)NCC(N)=O)cc1)NCC1CCCOC1C(C)(C)C.I.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is IJXDXOKFXSWCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-22(2,3)19-17(6-5-11-30-19)13-27-21(24-4)26-12-15-7-9-16(10-8-15)20(29)25-14-18(23)28;/h7-10,17,19H,5-6,11-14H2,1-4H3,(H2,23,28)(H,25,29)(H2,24,26,27);1H.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 2.03, 7 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-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111622845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).