1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride

C29H41ClN8O2 — CID 54601394

About 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride

1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride (PubChem CID 54601394) has the molecular formula C29H41ClN8O2 and a molecular weight of 569.15 g/mol. Its IUPAC name is 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride
• PubChem CID: 54601394
• Molecular Formula: C29H41ClN8O2
• Molecular Weight: 569.15 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride
• SMILES: Cl.O=C(NCCCCCCCCCNC(=O)Nc1ccc(C2=NCCN2)cc1)Nc1ccc(C2=NCCN2)cc1
• InChI: InChI=1S/C29H40N8O2.ClH/c38-28(36-24-12-8-22(9-13-24)26-30-18-19-31-26)34-16-6-4-2-1-3-5-7-17-35-29(39)37-25-14-10-23(11-15-25)27-32-20-21-33-27;/h8-15H,1-7,16-21H2,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39);1H
• InChIKey: NIRVUOREVHXDOQ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 131.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.15
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride?

The IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride (CID 54601394) is 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride.

What is the SMILES notation for 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride?

The canonical SMILES for 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride is Cl.O=C(NCCCCCCCCCNC(=O)Nc1ccc(C2=NCCN2)cc1)Nc1ccc(C2=NCCN2)cc1.

What is the InChIKey of 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride?

The InChIKey is NIRVUOREVHXDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2.ClH/c38-28(36-24-12-8-22(9-13-24)26-30-18-19-31-26)34-16-6-4-2-1-3-5-7-17-35-29(39)37-25-14-10-23(11-15-25)27-32-20-21-33-27;/h8-15H,1-7,16-21H2,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39);1H.

What are the key properties of 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride?

1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride has a molecular weight of 569.15 g/mol, XLogP of 4.48, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride is sourced from PubChem (CID 54601394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).