1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea

C18H32N2O2 — CID 111503740

IUPAC1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(CO)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H32N2O2/c1-17(2,12-21)4-3-5-19-16(22)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15,21H,3-12H2,1-2H3,(H2,19,20,22)
InChIKeyTZDXEDFUKZZREQ-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.05
Rot. Bonds6

About 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea

1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 111503740) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
PubChem CID111503740
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(CO)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H32N2O2/c1-17(2,12-21)4-3-5-19-16(22)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15,21H,3-12H2,1-2H3,(H2,19,20,22)
InChIKeyTZDXEDFUKZZREQ-UHFFFAOYSA-N
XLogP3.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-3-hexylurea
CID 102308549
1-(1-adamantyl)-3-(6-oxooctyl)urea
CID 58239524
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783
4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid
CID 119204442
1-(1-adamantyl)-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]urea
CID 107866668
sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate
CID 23687463
1-(1-adamantyl)-3-(4-hydroxydecyl)urea
CID 11772500
1-(1-adamantyl)-3-[6-[2-(2-ethoxyethoxy)ethoxy]hexyl]urea
CID 59168740
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878
3-(1-adamantylcarbamoylamino)-N-(2-amino-2-ethylbutyl)propanamide
CID 119643008

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (CID 111503740) is 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is CC(C)(CO)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is TZDXEDFUKZZREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-17(2,12-21)4-3-5-19-16(22)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15,21H,3-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 308.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 111503740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).