1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea

C22H32N2O — CID 134195294

IUPAC1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC23CC4CC(C2)C(C(C)(C)C)C(C4)C3)cc1
InChIInChI=1S/C22H32N2O/c1-14-5-7-18(8-6-14)23-20(25)24-22-11-15-9-16(12-22)19(21(2,3)4)17(10-15)13-22/h5-8,15-17,19H,9-13H2,1-4H3,(H2,23,24,25)
InChIKeyKSALHHZHKXDXFC-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.36
Rot. Bonds2

About 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea

1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea (PubChem CID 134195294) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea
PubChem CID134195294
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC23CC4CC(C2)C(C(C)(C)C)C(C4)C3)cc1
InChIInChI=1S/C22H32N2O/c1-14-5-7-18(8-6-14)23-20(25)24-22-11-15-9-16(12-22)19(21(2,3)4)17(10-15)13-22/h5-8,15-17,19H,9-13H2,1-4H3,(H2,23,24,25)
InChIKeyKSALHHZHKXDXFC-UHFFFAOYSA-N
XLogP5.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea (CID 134195294) is 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(C)(C)C)C(C4)C3)cc1.
What is the InChIKey of 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea?
The InChIKey is KSALHHZHKXDXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-14-5-7-18(8-6-14)23-20(25)24-22-11-15-9-16(12-22)19(21(2,3)4)17(10-15)13-22/h5-8,15-17,19H,9-13H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea?
1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea has a molecular weight of 340.51 g/mol, XLogP of 5.36, 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-(4-methylphenyl)urea is sourced from PubChem (CID 134195294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).