1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea

C21H29FN2O2 — CID 16756389

IUPAC1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea
SMILESO=C(NCCCCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,1-2,7-14H2,(H2,23,24,25)
InChIKeyPVCKSZSZTVYJKW-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.25
Rot. Bonds7

About 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea

1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea (PubChem CID 16756389) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea
PubChem CID16756389
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea
SMILESO=C(NCCCCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,1-2,7-14H2,(H2,23,24,25)
InChIKeyPVCKSZSZTVYJKW-UHFFFAOYSA-N
XLogP4.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-1-Adamantan-1-yl-3-[4-(4-methoxyphenoxy)cyclohexyl]-urea
CID 11553060
1-(1-Adamantyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 11596176
1-(1-Adamantyl)-3-[4-(3,5-difluorophenoxy)cyclohexyl]urea
CID 11603817
1-(1-Adamantyl)-3-[4-[4-(hydroxymethyl)phenoxy]cyclohexyl]urea
CID 118719463
4-(3-Adamantan-1-yl-ureido)-butyric acid 4-(2-ethoxycarbonyl-vinyl)-phenyl ester
CID 11340005
1-Adamantan-1-yl-3-(5-{2-[2-(4-ethylphenoxy)ethoxy]ethoxy}pentyl)urea
CID 11532957
cis-1-Adamantan-1-yl-3-[4-(2,6-difluoro-4-isopropoxybenzyloxy)cyclohexyl]urea
CID 11641460
cis-1-Adamantan-1-yl-3-[4-(4-bromophenoxy)cyclohexyl]urea
CID 16756171
1-(2-Adamantan-1-yl-ethyl)-3-[2-(4-benzyloxy-phenyl)-ethyl]-urea
CID 25014862
1-[4-(4-Fluorophenoxy)cyclohexyl]-3-(3-phenylpropyl)urea
CID 59168663
1-Cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 59168700
cis-2-adamantan-1-yl-N-[4-(4-fluorophenoxy)cyclohexyl]acetamide
CID 16756387

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea (CID 16756389) is 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea is O=C(NCCCCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea?
The InChIKey is PVCKSZSZTVYJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,1-2,7-14H2,(H2,23,24,25).
What are the key properties of 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea?
1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea has a molecular weight of 360.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea is sourced from PubChem (CID 16756389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).