N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H32IN5O2 — CID 111675929

About N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111675929) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111675929
• Molecular Formula: C21H32IN5O2
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.16
• IUPAC Name: N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: CCC(CC)c1cc(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)on1.I
• InChI: InChI=1S/C21H31N5O2.HI/c1-6-16(7-2)19-12-18(28-25-19)14-24-21(22-3)23-13-15-8-10-17(11-9-15)20(27)26(4)5;/h8-12,16H,6-7,13-14H2,1-5H3,(H2,22,23,24);1H
• InChIKey: OEUOMAYRLFFACU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111675929) is N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)on1.I.

What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is OEUOMAYRLFFACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-6-16(7-2)19-12-18(28-25-19)14-24-21(22-3)23-13-15-8-10-17(11-9-15)20(27)26(4)5;/h8-12,16H,6-7,13-14H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111675929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).