3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea

C13H24N4O3 — CID 111619379

IUPAC3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C13H24N4O3/c1-5-6-17(7-8-18)12(19)14-9-10-15-11(20-16-10)13(2,3)4/h18H,5-9H2,1-4H3,(H,14,19)
InChIKeyAHLDCWZABPGHEU-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.28
Rot. Bonds6

About 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea

3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea (PubChem CID 111619379) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea
PubChem CID111619379
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C13H24N4O3/c1-5-6-17(7-8-18)12(19)14-9-10-15-11(20-16-10)13(2,3)4/h18H,5-9H2,1-4H3,(H,14,19)
InChIKeyAHLDCWZABPGHEU-UHFFFAOYSA-N
XLogP1.28
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 111619386
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-propylamino]ethanol
CID 60775229
3-[(4-tert-butylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110910295
1-benzyl-1-(2-hydroxyethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 111507733
1-(2-hydroxyethyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-propylurea
CID 110896414
1-(2-hydroxyethyl)-1-propyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 110910909
2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381131
2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627993
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-2-ethylbutanamide
CID 110294284
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pentan-2-amine
CID 115927669
2-[butan-2-yl-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]amino]acetic acid
CID 60834385
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71920100

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea (CID 111619379) is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea.
What is the SMILES notation for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The canonical SMILES for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea is CCCN(CCO)C(=O)NCc1noc(C(C)(C)C)n1.
What is the InChIKey of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The InChIKey is AHLDCWZABPGHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-5-6-17(7-8-18)12(19)14-9-10-15-11(20-16-10)13(2,3)4/h18H,5-9H2,1-4H3,(H,14,19).
What are the key properties of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea has a molecular weight of 284.36 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)-1-propylurea is sourced from PubChem (CID 111619379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).