3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea

C16H19ClN4O2 — CID 72912400

IUPAC3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea
SMILESCc1cccc(Cl)c1NC(=O)N(C)Cc1noc(C2CCC2)n1
InChIInChI=1S/C16H19ClN4O2/c1-10-5-3-8-12(17)14(10)19-16(22)21(2)9-13-18-15(23-20-13)11-6-4-7-11/h3,5,8,11H,4,6-7,9H2,1-2H3,(H,19,22)
InChIKeyFBEJXSMBSHHNGO-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.96
Rot. Bonds4

About 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea

3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea (PubChem CID 72912400) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea
PubChem CID72912400
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea
SMILESCc1cccc(Cl)c1NC(=O)N(C)Cc1noc(C2CCC2)n1
InChIInChI=1S/C16H19ClN4O2/c1-10-5-3-8-12(17)14(10)19-16(22)21(2)9-13-18-15(23-20-13)11-6-4-7-11/h3,5,8,11H,4,6-7,9H2,1-2H3,(H,19,22)
InChIKeyFBEJXSMBSHHNGO-UHFFFAOYSA-N
XLogP3.96
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 46984831
3-(3-chloro-4-methylphenyl)-1-[2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)ethyl]-1-methylurea
CID 53055086
N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(dimethylamino)-N-methyl-2-(3-methylphenyl)acetamide
CID 50960712
1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 72850511
N-(2-chloro-6-methylphenyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 72916410
3-(2-chloro-6-methylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 74227068
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 122565612
1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-methyl-1-benzofuran-7-yl)urea
CID 72895206
1-[2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(2-ethylphenyl)-1-methylurea
CID 53055097
N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-phenylimidazol-1-yl)acetamide
CID 72844296
N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dimethylbenzamide
CID 50755147
2-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 91843306

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea (CID 72912400) is 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea is Cc1cccc(Cl)c1NC(=O)N(C)Cc1noc(C2CCC2)n1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea?
The InChIKey is FBEJXSMBSHHNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-10-5-3-8-12(17)14(10)19-16(22)21(2)9-13-18-15(23-20-13)11-6-4-7-11/h3,5,8,11H,4,6-7,9H2,1-2H3,(H,19,22).
What are the key properties of 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea?
3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea has a molecular weight of 334.81 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 72912400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).