1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea

C16H21N3O3 — CID 96830775

IUPAC1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea
SMILESCc1cccc(C)c1OC[C@H](C)NC(=O)NCc1ccon1
InChIInChI=1S/C16H21N3O3/c1-11-5-4-6-12(2)15(11)21-10-13(3)18-16(20)17-9-14-7-8-22-19-14/h4-8,13H,9-10H2,1-3H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyPYZTUPUMXAZFNV-ZDUSSCGKSA-N
MW303.36 g/mol
LogP2.56
Rot. Bonds6

About 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea

1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea (PubChem CID 96830775) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea
PubChem CID96830775
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea
SMILESCc1cccc(C)c1OC[C@H](C)NC(=O)NCc1ccon1
InChIInChI=1S/C16H21N3O3/c1-11-5-4-6-12(2)15(11)21-10-13(3)18-16(20)17-9-14-7-8-22-19-14/h4-8,13H,9-10H2,1-3H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyPYZTUPUMXAZFNV-ZDUSSCGKSA-N
XLogP2.56
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3391401
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
1-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3839296
1-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(4-propan-2-ylphenyl)urea
CID 3871734
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
2-iodo-3-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 103721254
2-chloro-N-(1,2-oxazol-3-ylmethylcarbamoyl)propanamide
CID 81177144
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 164614215
1-(2-tert-butyl-6-methylphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3820122
1-amino-3-(1,2-oxazol-3-ylmethyl)urea
CID 81177768
ethyl 2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetate
CID 79493406

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea?
The IUPAC name of 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea (CID 96830775) is 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea is Cc1cccc(C)c1OC[C@H](C)NC(=O)NCc1ccon1.
What is the InChIKey of 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea?
The InChIKey is PYZTUPUMXAZFNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-5-4-6-12(2)15(11)21-10-13(3)18-16(20)17-9-14-7-8-22-19-14/h4-8,13H,9-10H2,1-3H3,(H2,17,18,20)/t13-/m0/s1.
What are the key properties of 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea?
1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea has a molecular weight of 303.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1,2-oxazol-3-ylmethyl)urea is sourced from PubChem (CID 96830775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).