1-(1-adamantyl)-3-(4-hydroxydecyl)urea

C21H38N2O2 — CID 11772500

IUPAC1-(1-adamantyl)-3-(4-hydroxydecyl)urea
SMILESCCCCCCC(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H38N2O2/c1-2-3-4-5-7-19(24)8-6-9-22-20(25)23-21-13-16-10-17(14-21)12-18(11-16)15-21/h16-19,24H,2-15H2,1H3,(H2,22,23,25)
InChIKeyBQABXUIGNYSGOR-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.37
Rot. Bonds10

About 1-(1-adamantyl)-3-(4-hydroxydecyl)urea

1-(1-adamantyl)-3-(4-hydroxydecyl)urea (PubChem CID 11772500) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-hydroxydecyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-hydroxydecyl)urea
PubChem CID11772500
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name1-(1-adamantyl)-3-(4-hydroxydecyl)urea
SMILESCCCCCCC(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H38N2O2/c1-2-3-4-5-7-19(24)8-6-9-22-20(25)23-21-13-16-10-17(14-21)12-18(11-16)15-21/h16-19,24H,2-15H2,1H3,(H2,22,23,25)
InChIKeyBQABXUIGNYSGOR-UHFFFAOYSA-N
XLogP4.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.37
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-(3-hydroxypentyl)urea
CID 115704022
1-(1-adamantyl)-3-(6-oxooctyl)urea
CID 58239524
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
1-(1-adamantyl)-3-[6-[2-(2-ethoxyethoxy)ethoxy]hexyl]urea
CID 59168740
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878
N-(1-adamantyl)nonanamide
CID 4685611
1-(1-adamantyl)-3-butylthiourea
CID 2828011
N-(1-adamantyl)hexanamide
CID 4687392
1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111503740
2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid
CID 119224010
butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate
CID 130219449

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-hydroxydecyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(4-hydroxydecyl)urea (CID 11772500) is 1-(1-adamantyl)-3-(4-hydroxydecyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-hydroxydecyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-hydroxydecyl)urea is CCCCCCC(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(4-hydroxydecyl)urea?
The InChIKey is BQABXUIGNYSGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-2-3-4-5-7-19(24)8-6-9-22-20(25)23-21-13-16-10-17(14-21)12-18(11-16)15-21/h16-19,24H,2-15H2,1H3,(H2,22,23,25).
What are the key properties of 1-(1-adamantyl)-3-(4-hydroxydecyl)urea?
1-(1-adamantyl)-3-(4-hydroxydecyl)urea has a molecular weight of 350.55 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-hydroxydecyl)urea is sourced from PubChem (CID 11772500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).