3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea

C12H22N4O3 — CID 121499317

IUPAC3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
SMILESCc1nc(CCN(C)C(=O)NCC(C)(C)CO)no1
InChIInChI=1S/C12H22N4O3/c1-9-14-10(15-19-9)5-6-16(4)11(18)13-7-12(2,3)8-17/h17H,5-8H2,1-4H3,(H,13,18)
InChIKeyBQJBACMBWHWHBN-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.58
Rot. Bonds6

About 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea

3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea (PubChem CID 121499317) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
PubChem CID121499317
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
SMILESCc1nc(CCN(C)C(=O)NCC(C)(C)CO)no1
InChIInChI=1S/C12H22N4O3/c1-9-14-10(15-19-9)5-6-16(4)11(18)13-7-12(2,3)8-17/h17H,5-8H2,1-4H3,(H,13,18)
InChIKeyBQJBACMBWHWHBN-UHFFFAOYSA-N
XLogP0.58
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,2,2-trimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 136542412
3-(2-chloro-3-pyridinyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 72902706
4-chloro-2-fluoro-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 91762262
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103943037
1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2-methylpropyl)urea
CID 53055195
3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 46990331
3-(2,6-dichlorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]triazole-4-carboxamide
CID 126803731
3-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 118769054
N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
CID 72860834
4-[5-(3-amino-1H-1,2,4-triazol-5-yl)furan-2-yl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 164700189
2-amino-2-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide
CID 106416217
2-methyl-2-(methylamino)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 106396588

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The IUPAC name of 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea (CID 121499317) is 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea.
What is the SMILES notation for 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The canonical SMILES for 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea is Cc1nc(CCN(C)C(=O)NCC(C)(C)CO)no1.
What is the InChIKey of 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The InChIKey is BQJBACMBWHWHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-9-14-10(15-19-9)5-6-16(4)11(18)13-7-12(2,3)8-17/h17H,5-8H2,1-4H3,(H,13,18).
What are the key properties of 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea has a molecular weight of 270.33 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea is sourced from PubChem (CID 121499317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).