1-(4-tert-butyl-1-adamantyl)-3-phenylurea

C21H30N2O — CID 134204473

IUPAC1-(4-tert-butyl-1-adamantyl)-3-phenylurea
SMILESCC(C)(C)C1C2CC3CC1CC(NC(=O)Nc1ccccc1)(C3)C2
InChIInChI=1S/C21H30N2O/c1-20(2,3)18-15-9-14-10-16(18)13-21(11-14,12-15)23-19(24)22-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyNYLRAHZGJULXSR-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.05
Rot. Bonds2

About 1-(4-tert-butyl-1-adamantyl)-3-phenylurea

1-(4-tert-butyl-1-adamantyl)-3-phenylurea (PubChem CID 134204473) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-adamantyl)-3-phenylurea.

Molecular Properties

Compound Name1-(4-tert-butyl-1-adamantyl)-3-phenylurea
PubChem CID134204473
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name1-(4-tert-butyl-1-adamantyl)-3-phenylurea
SMILESCC(C)(C)C1C2CC3CC1CC(NC(=O)Nc1ccccc1)(C3)C2
InChIInChI=1S/C21H30N2O/c1-20(2,3)18-15-9-14-10-16(18)13-21(11-14,12-15)23-19(24)22-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyNYLRAHZGJULXSR-UHFFFAOYSA-N
XLogP5.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea
CID 134195294
N-(4-tert-butyl-1-adamantyl)-2-phenylacetamide
CID 137482576
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
1-(1-adamantyl)-3-(3-benzoylphenyl)urea
CID 59168639
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-(3-phenoxyphenyl)urea
CID 143220096
N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide
CID 137482599
2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane
CID 143231184
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid
CID 25014864
3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
N-(1-adamantyl)-2,2-diphenylpropanamide
CID 10737199

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-adamantyl)-3-phenylurea?
The IUPAC name of 1-(4-tert-butyl-1-adamantyl)-3-phenylurea (CID 134204473) is 1-(4-tert-butyl-1-adamantyl)-3-phenylurea.
What is the SMILES notation for 1-(4-tert-butyl-1-adamantyl)-3-phenylurea?
The canonical SMILES for 1-(4-tert-butyl-1-adamantyl)-3-phenylurea is CC(C)(C)C1C2CC3CC1CC(NC(=O)Nc1ccccc1)(C3)C2.
What is the InChIKey of 1-(4-tert-butyl-1-adamantyl)-3-phenylurea?
The InChIKey is NYLRAHZGJULXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-20(2,3)18-15-9-14-10-16(18)13-21(11-14,12-15)23-19(24)22-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(4-tert-butyl-1-adamantyl)-3-phenylurea?
1-(4-tert-butyl-1-adamantyl)-3-phenylurea has a molecular weight of 326.48 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-adamantyl)-3-phenylurea is sourced from PubChem (CID 134204473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).