[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C16H17BrN2O3 — CID 22621193

IUPAC[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCCOc1c(Br)ccc(C(=O)c2cnoc2C2CC2)c1NC
InChIInChI=1S/C16H17BrN2O3/c1-3-21-16-12(17)7-6-10(13(16)18-2)14(20)11-8-19-22-15(11)9-4-5-9/h6-9,18H,3-5H2,1-2H3
InChIKeyLGWIIKGFPZDTDB-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.99
Rot. Bonds6

About [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 22621193) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID22621193
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCCOc1c(Br)ccc(C(=O)c2cnoc2C2CC2)c1NC
InChIInChI=1S/C16H17BrN2O3/c1-3-21-16-12(17)7-6-10(13(16)18-2)14(20)11-8-19-22-15(11)9-4-5-9/h6-9,18H,3-5H2,1-2H3
InChIKeyLGWIIKGFPZDTDB-UHFFFAOYSA-N
XLogP3.99
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989
methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 22621129
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950337
N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621050
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
(5-cyclopropyl-1,2-oxazol-4-yl)-(5-methoxy-2-pyridinyl)methanone
CID 18996909
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 18996915
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1,2-oxazole-4-carboxamide
CID 22418149
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-methoxy-3-pyridinyl)methanone
CID 18996933
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 150704628
methyl N-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 22620958

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 22621193) is [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CCOc1c(Br)ccc(C(=O)c2cnoc2C2CC2)c1NC.
What is the InChIKey of [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is LGWIIKGFPZDTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-3-21-16-12(17)7-6-10(13(16)18-2)14(20)11-8-19-22-15(11)9-4-5-9/h6-9,18H,3-5H2,1-2H3.
What are the key properties of [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 365.23 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 22621193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).