1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea

C₁₈H₂₈N₄O — CID 178064412

About 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea

1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea (PubChem CID 178064412) has the molecular formula C₁₈H₂₈N₄O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea
• PubChem CID: 178064412
• Molecular Formula: C₁₈H₂₈N₄O
• Molecular Weight: 316.45 g/mol
• Exact Mass: 316.23
• IUPAC Name: 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea
• SMILES: Cc1cncn1CCCNC(=O)NCC1C2CC3CC(C2)C1C3
• InChI: InChI=1S/C18H28N4O/c1-12-9-19-11-22(12)4-2-3-20-18(23)21-10-17-15-6-13-5-14(8-15)16(17)7-13/h9,11,13-17H,2-8,10H2,1H3,(H2,20,21,23)
• InChIKey: WHQYPLVEEKPSSV-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.45
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea?

The IUPAC name of 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea (CID 178064412) is 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea.

What is the SMILES notation for 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea?

The canonical SMILES for 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea is Cc1cncn1CCCNC(=O)NCC1C2CC3CC(C2)C1C3.

What is the InChIKey of 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea?

The InChIKey is WHQYPLVEEKPSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-12-9-19-11-22(12)4-2-3-20-18(23)21-10-17-15-6-13-5-14(8-15)16(17)7-13/h9,11,13-17H,2-8,10H2,1H3,(H2,20,21,23).

What are the key properties of 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea?

1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea has a molecular weight of 316.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea is sourced from PubChem (CID 178064412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 178064412 — identifiers, structure, computed properties (public domain)

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