1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea

C14H16BrN3O2 — CID 52887462

IUPAC1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
SMILESCc1noc(C)c1NC(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3O2/c1-9-13(10(2)20-17-9)16-14(19)18(3)8-11-4-6-12(15)7-5-11/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyTVOFSZSFFZKRFD-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.72
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea

1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (PubChem CID 52887462) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
PubChem CID52887462
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
SMILESCc1noc(C)c1NC(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3O2/c1-9-13(10(2)20-17-9)16-14(19)18(3)8-11-4-6-12(15)7-5-11/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyTVOFSZSFFZKRFD-UHFFFAOYSA-N
XLogP3.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (CID 52887462) is 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is Cc1noc(C)c1NC(=O)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?
The InChIKey is TVOFSZSFFZKRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-9-13(10(2)20-17-9)16-14(19)18(3)8-11-4-6-12(15)7-5-11/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?
1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea has a molecular weight of 338.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is sourced from PubChem (CID 52887462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).