4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide

C28H31N9O3 — CID 86344398

About 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide

4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide (PubChem CID 86344398) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 g/mol. Its IUPAC name is 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide
• PubChem CID: 86344398
• Molecular Formula: C28H31N9O3
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.25
• IUPAC Name: 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide
• SMILES: C/N=C(\NC)c1ccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C4=NCCN4)c3)ccc2C(=O)NC)cc1
• InChI: InChI=1S/C28H31N9O3/c1-29-24(30-2)17-7-9-19(10-8-17)34-28(40)37-23-16-21(11-12-22(23)26(38)31-3)36-27(39)35-20-6-4-5-18(15-20)25-32-13-14-33-25/h4-12,15-16H,13-14H2,1-3H3,(H,29,30)(H,31,38)(H,32,33)(H2,34,37,40)(H2,35,36,39)
• InChIKey: QVHNATCRICSZET-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 160.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide?

The IUPAC name of 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide (CID 86344398) is 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide.

What is the SMILES notation for 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide?

The canonical SMILES for 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide is C/N=C(\NC)c1ccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C4=NCCN4)c3)ccc2C(=O)NC)cc1.

What is the InChIKey of 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide?

The InChIKey is QVHNATCRICSZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-29-24(30-2)17-7-9-19(10-8-17)34-28(40)37-23-16-21(11-12-22(23)26(38)31-3)36-27(39)35-20-6-4-5-18(15-20)25-32-13-14-33-25/h4-12,15-16H,13-14H2,1-3H3,(H,29,30)(H,31,38)(H,32,33)(H2,34,37,40)(H2,35,36,39).

What are the key properties of 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide?

4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide has a molecular weight of 541.62 g/mol, XLogP of 3.28, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide is sourced from PubChem (CID 86344398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).