1-(1-adamantyl)dodecylurea

C23H42N2O — CID 66892445

IUPAC1-(1-adamantyl)dodecylurea
SMILESCCCCCCCCCCCC(NC(N)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-21(25-22(24)26)23-15-18-12-19(16-23)14-20(13-18)17-23/h18-21H,2-17H2,1H3,(H3,24,25,26)
InChIKeyAKESIMHHFZUMGS-UHFFFAOYSA-N
MW362.60 g/mol
LogP6.16
Rot. Bonds12

About 1-(1-adamantyl)dodecylurea

1-(1-adamantyl)dodecylurea (PubChem CID 66892445) has the molecular formula C23H42N2O and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-(1-adamantyl)dodecylurea.

Molecular Properties

Compound Name1-(1-adamantyl)dodecylurea
PubChem CID66892445
Molecular FormulaC23H42N2O
Molecular Weight362.60 g/mol
Exact Mass362.33
IUPAC Name1-(1-adamantyl)dodecylurea
SMILESCCCCCCCCCCCC(NC(N)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-21(25-22(24)26)23-15-18-12-19(16-23)14-20(13-18)17-23/h18-21H,2-17H2,1H3,(H3,24,25,26)
InChIKeyAKESIMHHFZUMGS-UHFFFAOYSA-N
XLogP6.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)octan-1-ol
CID 63411073
1-(carbamoylamino)heptylurea
CID 91212304
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
1-[1-(1-adamantyl)butyl]-3-butylthiourea
CID 17283790
4-(1-adamantyl)nonan-5-one
CID 585196
1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
CID 7068856
1-(1-adamantyl)pentan-1-ol
CID 584500
1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
CID 102292990
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
N'-[1-(1-adamantyl)ethyl]-N-butyloxamide
CID 108505075
N-(1-adamantyl)nonanamide
CID 4685611

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)dodecylurea?
The IUPAC name of 1-(1-adamantyl)dodecylurea (CID 66892445) is 1-(1-adamantyl)dodecylurea.
What is the SMILES notation for 1-(1-adamantyl)dodecylurea?
The canonical SMILES for 1-(1-adamantyl)dodecylurea is CCCCCCCCCCCC(NC(N)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)dodecylurea?
The InChIKey is AKESIMHHFZUMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-21(25-22(24)26)23-15-18-12-19(16-23)14-20(13-18)17-23/h18-21H,2-17H2,1H3,(H3,24,25,26).
What are the key properties of 1-(1-adamantyl)dodecylurea?
1-(1-adamantyl)dodecylurea has a molecular weight of 362.60 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)dodecylurea is sourced from PubChem (CID 66892445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).