1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea

C12H21N3O2 — CID 71994479

IUPAC1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
SMILESCCNC(=O)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C12H21N3O2/c1-4-9(5-2)11-7-10(17-15-11)8-14-12(16)13-6-3/h7,9H,4-6,8H2,1-3H3,(H2,13,14,16)
InChIKeyIIQZVPYRMGNOBF-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.40
Rot. Bonds6

About 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea

1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea (PubChem CID 71994479) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
PubChem CID71994479
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
SMILESCCNC(=O)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C12H21N3O2/c1-4-9(5-2)11-7-10(17-15-11)8-14-12(16)13-6-3/h7,9H,4-6,8H2,1-3H3,(H2,13,14,16)
InChIKeyIIQZVPYRMGNOBF-UHFFFAOYSA-N
XLogP2.40
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxyethyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 111474136
3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid
CID 122003771
1-ethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017228
2-amino-3-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]pentanamide;hydrochloride
CID 119804379
1-(2-chloro-3-pyridinyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 71989228
1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 71989910
4-(aminomethyl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]benzamide
CID 119335443
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
1-(2,3-dihydro-1-benzofuran-3-yl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 71990377
4-methoxy-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 119804378
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111675587

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea?
The IUPAC name of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea (CID 71994479) is 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea.
What is the SMILES notation for 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea?
The canonical SMILES for 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea is CCNC(=O)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea?
The InChIKey is IIQZVPYRMGNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-9(5-2)11-7-10(17-15-11)8-14-12(16)13-6-3/h7,9H,4-6,8H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea?
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea has a molecular weight of 239.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea is sourced from PubChem (CID 71994479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).