1-(1-adamantyl)-3-(6-oxooctyl)urea

C19H32N2O2 — CID 58239524

IUPAC1-(1-adamantyl)-3-(6-oxooctyl)urea
SMILESCCC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32N2O2/c1-2-17(22)6-4-3-5-7-20-18(23)21-19-11-14-8-15(12-19)10-16(9-14)13-19/h14-16H,2-13H2,1H3,(H2,20,21,23)
InChIKeyIXYLFEPSGJCTTO-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.79
Rot. Bonds8

About 1-(1-adamantyl)-3-(6-oxooctyl)urea

1-(1-adamantyl)-3-(6-oxooctyl)urea (PubChem CID 58239524) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(6-oxooctyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(6-oxooctyl)urea
PubChem CID58239524
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name1-(1-adamantyl)-3-(6-oxooctyl)urea
SMILESCCC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32N2O2/c1-2-17(22)6-4-3-5-7-20-18(23)21-19-11-14-8-15(12-19)10-16(9-14)13-19/h14-16H,2-13H2,1H3,(H2,20,21,23)
InChIKeyIXYLFEPSGJCTTO-UHFFFAOYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
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
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
1-(1-adamantyl)-3-[6-[2-(2-ethoxyethoxy)ethoxy]hexyl]urea
CID 59168740
1-methyl-3-(7-oxononyl)urea
CID 158424786
1-(1-adamantyl)-3-(4-hydroxydecyl)urea
CID 11772500
1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111503740
butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate
CID 130219449
1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
3-(1-adamantylcarbamoylamino)-N,N-dipropylpropanamide
CID 30282519
sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate
CID 23687463
propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
CID 68876845

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(6-oxooctyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(6-oxooctyl)urea (CID 58239524) is 1-(1-adamantyl)-3-(6-oxooctyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(6-oxooctyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(6-oxooctyl)urea is CCC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(6-oxooctyl)urea?
The InChIKey is IXYLFEPSGJCTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-2-17(22)6-4-3-5-7-20-18(23)21-19-11-14-8-15(12-19)10-16(9-14)13-19/h14-16H,2-13H2,1H3,(H2,20,21,23).
What are the key properties of 1-(1-adamantyl)-3-(6-oxooctyl)urea?
1-(1-adamantyl)-3-(6-oxooctyl)urea has a molecular weight of 320.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(6-oxooctyl)urea is sourced from PubChem (CID 58239524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).