1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C22H29F3IN5O — CID 111295988

About 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111295988) has the molecular formula C22H29F3IN5O and a molecular weight of 563.41 g/mol. Its IUPAC name is 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• PubChem CID: 111295988
• Molecular Formula: C22H29F3IN5O
• Molecular Weight: 563.41 g/mol
• Exact Mass: 563.14
• IUPAC Name: 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(NC(=O)NC(C)C)cc1.I
• InChI: InChI=1S/C22H28F3N5O.HI/c1-15(2)29-21(31)30-19-10-6-17(7-11-19)14-28-20(26-3)27-13-12-16-4-8-18(9-5-16)22(23,24)25;/h4-11,15H,12-14H2,1-3H3,(H2,26,27,28)(H2,29,30,31);1H
• InChIKey: IJKXBGFUSUBIBJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 77.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.41
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The IUPAC name of 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111295988) is 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

What is the SMILES notation for 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The canonical SMILES for 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(NC(=O)NC(C)C)cc1.I.

What is the InChIKey of 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The InChIKey is IJKXBGFUSUBIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O.HI/c1-15(2)29-21(31)30-19-10-6-17(7-11-19)14-28-20(26-3)27-13-12-16-4-8-18(9-5-16)22(23,24)25;/h4-11,15H,12-14H2,1-3H3,(H2,26,27,28)(H2,29,30,31);1H.

What are the key properties of 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 563.41 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111295988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).