1-(1-adamantyl)-3-(4-tert-butylphenyl)urea

C21H30N2O — CID 108884866

IUPAC1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H30N2O/c1-20(2,3)17-4-6-18(7-5-17)22-19(24)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,8-13H2,1-3H3,(H2,22,23,24)
InChIKeyJHQOSNSGXMRSNZ-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.07
Rot. Bonds2

About 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea

1-(1-adamantyl)-3-(4-tert-butylphenyl)urea (PubChem CID 108884866) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
PubChem CID108884866
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H30N2O/c1-20(2,3)17-4-6-18(7-5-17)22-19(24)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,8-13H2,1-3H3,(H2,22,23,24)
InChIKeyJHQOSNSGXMRSNZ-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
2-(1-adamantylamino)-N-(4-tert-butylphenyl)acetamide
CID 7666269
4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
CID 17180551
4-(1-adamantylcarbamoylamino)-N-propylbenzamide
CID 17180776
1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea
CID 134195294
1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea
CID 22141500
1-(4-tert-butyl-1-adamantyl)-3-phenylurea
CID 134204473
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079
N-[5-(1-adamantylcarbamoylamino)-2-pyridinyl]acetamide
CID 25225453

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea (CID 108884866) is 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea?
The InChIKey is JHQOSNSGXMRSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-20(2,3)17-4-6-18(7-5-17)22-19(24)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,8-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea?
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea has a molecular weight of 326.48 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 108884866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).