3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea

C20H31N3O2 — CID 122195462

IUPAC3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea
SMILESCC(C)c1cc(CN(C)C(=O)NCC23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C20H31N3O2/c1-13(2)18-7-17(22-25-18)11-23(3)19(24)21-12-20-8-14-4-15(9-20)6-16(5-14)10-20/h7,13-16H,4-6,8-12H2,1-3H3,(H,21,24)
InChIKeyQBMTWKSUOQITJN-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.16
Rot. Bonds5

About 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea

3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 122195462) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea
PubChem CID122195462
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea
SMILESCC(C)c1cc(CN(C)C(=O)NCC23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C20H31N3O2/c1-13(2)18-7-17(22-25-18)11-23(3)19(24)21-12-20-8-14-4-15(9-20)6-16(5-14)10-20/h7,13-16H,4-6,8-12H2,1-3H3,(H,21,24)
InChIKeyQBMTWKSUOQITJN-UHFFFAOYSA-N
XLogP4.16
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea?
The IUPAC name of 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea (CID 122195462) is 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea?
The canonical SMILES for 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea is CC(C)c1cc(CN(C)C(=O)NCC23CC4CC(CC(C4)C2)C3)no1.
What is the InChIKey of 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea?
The InChIKey is QBMTWKSUOQITJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-13(2)18-7-17(22-25-18)11-23(3)19(24)21-12-20-8-14-4-15(9-20)6-16(5-14)10-20/h7,13-16H,4-6,8-12H2,1-3H3,(H,21,24).
What are the key properties of 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea?
3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 345.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethyl)-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 122195462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).