1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

C18H27FN4O — CID 178064418

IUPAC1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCc1cncn1CCCNC(=O)NC1C2CC3CC(C2)CC1(F)C3
InChIInChI=1S/C18H27FN4O/c1-12-10-20-11-23(12)4-2-3-21-17(24)22-16-15-6-13-5-14(7-15)9-18(16,19)8-13/h10-11,13-16H,2-9H2,1H3,(H2,21,22,24)
InChIKeyHTWFPXDPPSGUJC-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.80
Rot. Bonds5

About 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 178064418) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID178064418
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCc1cncn1CCCNC(=O)NC1C2CC3CC(C2)CC1(F)C3
InChIInChI=1S/C18H27FN4O/c1-12-10-20-11-23(12)4-2-3-21-17(24)22-16-15-6-13-5-14(7-15)9-18(16,19)8-13/h10-11,13-16H,2-9H2,1H3,(H2,21,22,24)
InChIKeyHTWFPXDPPSGUJC-UHFFFAOYSA-N
XLogP2.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 178064418) is 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is Cc1cncn1CCCNC(=O)NC1C2CC3CC(C2)CC1(F)C3.
What is the InChIKey of 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is HTWFPXDPPSGUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O/c1-12-10-20-11-23(12)4-2-3-21-17(24)22-16-15-6-13-5-14(7-15)9-18(16,19)8-13/h10-11,13-16H,2-9H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 334.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 178064418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).