1-(2-adamantyl)-1-dodecylurea

C23H42N2O — CID 66758051

IUPAC1-(2-adamantyl)-1-dodecylurea
SMILESCCCCCCCCCCCCN(C(N)=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-25(23(24)26)22-20-14-18-13-19(16-20)17-21(22)15-18/h18-22H,2-17H2,1H3,(H2,24,26)
InChIKeyGMUWOZOOOHMBNZ-UHFFFAOYSA-N
MW362.60 g/mol
LogP6.11
Rot. Bonds12

About 1-(2-adamantyl)-1-dodecylurea

1-(2-adamantyl)-1-dodecylurea (PubChem CID 66758051) has the molecular formula C23H42N2O and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-(2-adamantyl)-1-dodecylurea.

Molecular Properties

Compound Name1-(2-adamantyl)-1-dodecylurea
PubChem CID66758051
Molecular FormulaC23H42N2O
Molecular Weight362.60 g/mol
Exact Mass362.33
IUPAC Name1-(2-adamantyl)-1-dodecylurea
SMILESCCCCCCCCCCCCN(C(N)=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-25(23(24)26)22-20-14-18-13-19(16-20)17-21(22)15-18/h18-22H,2-17H2,1H3,(H2,24,26)
InChIKeyGMUWOZOOOHMBNZ-UHFFFAOYSA-N
XLogP6.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-adamantyl)-1-pentylsulfonylurea
CID 67356076
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-butyl-1-dodecylurea
CID 168918855
adamantane;hexane
CID 157109132
N-(2-adamantyl)-2-amino-N-methylhexanamide
CID 60946117
magnesium;N,N-dioctylcarbamothioate;carbamothioate
CID 87707575
1-chloro-1-hexylurea
CID 175264526
1-dodecyl-1-sulfanylurea
CID 57291186
N-butyl-N-ethyladamantane-2-carboxamide
CID 86910306
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
N',N'-dioctadecyloxamide
CID 54497742
N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide
CID 134026791

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-1-dodecylurea?
The IUPAC name of 1-(2-adamantyl)-1-dodecylurea (CID 66758051) is 1-(2-adamantyl)-1-dodecylurea.
What is the SMILES notation for 1-(2-adamantyl)-1-dodecylurea?
The canonical SMILES for 1-(2-adamantyl)-1-dodecylurea is CCCCCCCCCCCCN(C(N)=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-1-dodecylurea?
The InChIKey is GMUWOZOOOHMBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-25(23(24)26)22-20-14-18-13-19(16-20)17-21(22)15-18/h18-22H,2-17H2,1H3,(H2,24,26).
What are the key properties of 1-(2-adamantyl)-1-dodecylurea?
1-(2-adamantyl)-1-dodecylurea has a molecular weight of 362.60 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-1-dodecylurea is sourced from PubChem (CID 66758051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).