1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea

C24H32BrN3O2 — CID 60571906

IUPAC1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C24H32BrN3O2/c25-24-13-17-10-18(14-24)12-23(11-17,16-24)15-21(29)28-8-6-20(7-9-28)27-22(30)26-19-4-2-1-3-5-19/h1-5,17-18,20H,6-16H2,(H2,26,27,30)
InChIKeyWOVDCXCPVJPJAD-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.92
Rot. Bonds4

About 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea

1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea (PubChem CID 60571906) has the molecular formula C24H32BrN3O2 and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea
PubChem CID60571906
Molecular FormulaC24H32BrN3O2
Molecular Weight474.44 g/mol
Exact Mass473.17
IUPAC Name1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C24H32BrN3O2/c25-24-13-17-10-18(14-24)12-23(11-17,16-24)15-21(29)28-8-6-20(7-9-28)27-22(30)26-19-4-2-1-3-5-19/h1-5,17-18,20H,6-16H2,(H2,26,27,30)
InChIKeyWOVDCXCPVJPJAD-UHFFFAOYSA-N
XLogP4.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride
CID 119750416
1-phenyl-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]urea
CID 86834875
1-[1-(2,6-dihydroxyhexanoyl)piperidin-4-yl]-3-phenylurea
CID 175152318
2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
CID 113083323
1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea
CID 48843294
1-(1-methanidylpiperidin-4-yl)-3-phenylurea;yttrium
CID 59803141
2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 98285029
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
1-phenyl-3-[1-(1-phenylcyclobutanecarbonyl)piperidin-4-yl]urea
CID 86834895
1-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734449
N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]-3,4-dimethylbenzamide
CID 108557565

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea (CID 60571906) is 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1.
What is the InChIKey of 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea?
The InChIKey is WOVDCXCPVJPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O2/c25-24-13-17-10-18(14-24)12-23(11-17,16-24)15-21(29)28-8-6-20(7-9-28)27-22(30)26-19-4-2-1-3-5-19/h1-5,17-18,20H,6-16H2,(H2,26,27,30).
What are the key properties of 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea?
1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea has a molecular weight of 474.44 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 60571906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).