1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea

C11H13N5O2 — CID 117370015

IUPAC1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea
SMILESCN(C(N)=O)c1cccc(-c2noc(CN)n2)c1
InChIInChI=1S/C11H13N5O2/c1-16(11(13)17)8-4-2-3-7(5-8)10-14-9(6-12)18-15-10/h2-5H,6,12H2,1H3,(H2,13,17)
InChIKeyIGUDTXBZBQGZSA-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.71
Rot. Bonds3

About 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea

1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea (PubChem CID 117370015) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea
PubChem CID117370015
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea
SMILESCN(C(N)=O)c1cccc(-c2noc(CN)n2)c1
InChIInChI=1S/C11H13N5O2/c1-16(11(13)17)8-4-2-3-7(5-8)10-14-9(6-12)18-15-10/h2-5H,6,12H2,1H3,(H2,13,17)
InChIKeyIGUDTXBZBQGZSA-UHFFFAOYSA-N
XLogP0.71
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

acetamide;[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151193
[3-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 43839720
[3-[3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117312143
4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione
CID 117485412
[3-(3-cyclobutyloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117364923
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16565180
[3-(3-cyclobutylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117330765
[3-[3-(1,3-oxazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117357252
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
N-[3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 21358511
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea?
The IUPAC name of 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea (CID 117370015) is 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea?
The canonical SMILES for 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea is CN(C(N)=O)c1cccc(-c2noc(CN)n2)c1.
What is the InChIKey of 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea?
The InChIKey is IGUDTXBZBQGZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-16(11(13)17)8-4-2-3-7(5-8)10-14-9(6-12)18-15-10/h2-5H,6,12H2,1H3,(H2,13,17).
What are the key properties of 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea?
1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea has a molecular weight of 247.26 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea is sourced from PubChem (CID 117370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).