1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid

C29H33F3N6O6 — CID 68652687

About 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid

1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid (PubChem CID 68652687) has the molecular formula C29H33F3N6O6 and a molecular weight of 618.61 g/mol. Its IUPAC name is 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 68652687
• Molecular Formula: C29H33F3N6O6
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.24
• IUPAC Name: 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NN(C(N)=O)c2ccccc2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C27H32N6O4.C2HF3O2/c1-4-36-23-16-19(12-15-22(23)37-17(2)3)24(31-20-13-10-18(11-14-20)25(28)29)26(34)32-33(27(30)35)21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-17,24,31H,4H2,1-3H3,(H3,28,29)(H2,30,35)(H,32,34);(H,6,7)
• InChIKey: SRHNHZYMVYRZBX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 193.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid (CID 68652687) is 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NN(C(N)=O)c2ccccc2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid?

The InChIKey is SRHNHZYMVYRZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4.C2HF3O2/c1-4-36-23-16-19(12-15-22(23)37-17(2)3)24(31-20-13-10-18(11-14-20)25(28)29)26(34)32-33(27(30)35)21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-17,24,31H,4H2,1-3H3,(H3,28,29)(H2,30,35)(H,32,34);(H,6,7).

What are the key properties of 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid?

1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid has a molecular weight of 618.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).