N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C19H27BrIN5O2 — CID 111587580

About N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111587580) has the molecular formula C19H27BrIN5O2 and a molecular weight of 564.27 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111587580
• Molecular Formula: C19H27BrIN5O2
• Molecular Weight: 564.27 g/mol
• Exact Mass: 563.04
• IUPAC Name: N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)NCc1cc(C(C)C)no1.I
• InChI: InChI=1S/C19H26BrN5O2.HI/c1-12(2)17-10-15(27-25-17)11-23-19(21-4)22-8-7-18(26)24-16-6-5-14(20)9-13(16)3;/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,24,26)(H2,21,22,23);1H
• InChIKey: CDKKVIBHMPHQET-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.27
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
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-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111587580) is N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)NCc1cc(C(C)C)no1.I.

What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is CDKKVIBHMPHQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O2.HI/c1-12(2)17-10-15(27-25-17)11-23-19(21-4)22-8-7-18(26)24-16-6-5-14(20)9-13(16)3;/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,24,26)(H2,21,22,23);1H.

What are the key properties of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 564.27 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111587580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).