1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea

C16H28N4O2 — CID 126821088

IUPAC1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
SMILESCCc1noc(C)c1NC(=O)NCC1CCN(C(C)(C)C)C1
InChIInChI=1S/C16H28N4O2/c1-6-13-14(11(2)22-19-13)18-15(21)17-9-12-7-8-20(10-12)16(3,4)5/h12H,6-10H2,1-5H3,(H2,17,18,21)
InChIKeyFTQFIVVSAHUFEX-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.79
Rot. Bonds4

About 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea

1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea (PubChem CID 126821088) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
PubChem CID126821088
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
SMILESCCc1noc(C)c1NC(=O)NCC1CCN(C(C)(C)C)C1
InChIInChI=1S/C16H28N4O2/c1-6-13-14(11(2)22-19-13)18-15(21)17-9-12-7-8-20(10-12)16(3,4)5/h12H,6-10H2,1-5H3,(H2,17,18,21)
InChIKeyFTQFIVVSAHUFEX-UHFFFAOYSA-N
XLogP2.79
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea
CID 154764121
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95326935
1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 109397206
1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea
CID 131962343
1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(2-hydroxy-2-phenylpropyl)urea
CID 109397223
1-(2-cyclopropylpyrimidin-5-yl)-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
CID 86792399
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 2810659
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
CID 109397194
1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
CID 86795561
(2R,3S)-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 124568403
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 97314273
1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 94031344

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea (CID 126821088) is 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea is CCc1noc(C)c1NC(=O)NCC1CCN(C(C)(C)C)C1.
What is the InChIKey of 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea?
The InChIKey is FTQFIVVSAHUFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-6-13-14(11(2)22-19-13)18-15(21)17-9-12-7-8-20(10-12)16(3,4)5/h12H,6-10H2,1-5H3,(H2,17,18,21).
What are the key properties of 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea?
1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea has a molecular weight of 308.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 126821088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).