3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

C14H24N4O3 — CID 111509179

IUPAC3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC(C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C14H24N4O3/c1-6-7-18(8-9-19)13(20)15-10(2)11-16-12(17-21-11)14(3,4)5/h6,10,19H,1,7-9H2,2-5H3,(H,15,20)
InChIKeyMPRUYZQRBKAWBZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.62
Rot. Bonds6

About 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111509179) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111509179
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC(C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C14H24N4O3/c1-6-7-18(8-9-19)13(20)15-10(2)11-16-12(17-21-11)14(3,4)5/h6,10,19H,1,7-9H2,2-5H3,(H,15,20)
InChIKeyMPRUYZQRBKAWBZ-UHFFFAOYSA-N
XLogP1.62
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino]acetamide
CID 51102757
acetamide;3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea
CID 145150661
(2S)-2-[[(1S)-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]prop-2-enyl]carbamoylamino]propanoic acid
CID 166862570
1-[[3-(Aminomethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-hydroxybutan-2-yl)urea
CID 166862824
1-[[3-(1-Aminoethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-hydroxybutan-2-yl)urea
CID 167150206
2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 30588711
2-[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 30787115
2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 30803795
2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 30803797
2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 30890875
2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-methylamino]-N-propan-2-ylacetamide
CID 37269431
2-[[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-methylamino]-N-propan-2-ylacetamide
CID 37269436

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111509179) is 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NC(C)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is MPRUYZQRBKAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-6-7-18(8-9-19)13(20)15-10(2)11-16-12(17-21-11)14(3,4)5/h6,10,19H,1,7-9H2,2-5H3,(H,15,20).
What are the key properties of 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 296.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111509179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).