2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C19H18BrN3O4 — CID 17101490

IUPAC2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCOc1ccc(-c2noc(C(C)NC(=O)c3ccccc3Br)n2)cc1OC
InChIInChI=1S/C19H18BrN3O4/c1-11(21-18(24)13-6-4-5-7-14(13)20)19-22-17(23-27-19)12-8-9-15(25-2)16(10-12)26-3/h4-11H,1-3H3,(H,21,24)
InChIKeyZRVQQAFZSODMCE-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.01
Rot. Bonds6

About 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 17101490) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID17101490
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCOc1ccc(-c2noc(C(C)NC(=O)c3ccccc3Br)n2)cc1OC
InChIInChI=1S/C19H18BrN3O4/c1-11(21-18(24)13-6-4-5-7-14(13)20)19-22-17(23-27-19)12-8-9-15(25-2)16(10-12)26-3/h4-11H,1-3H3,(H,21,24)
InChIKeyZRVQQAFZSODMCE-UHFFFAOYSA-N
XLogP4.01
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 124712245
2-bromo-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 118984645
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethoxybenzamide
CID 52513082
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethoxybenzamide
CID 49179572
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
2-bromo-N-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
CID 1220452
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
2-fluoro-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101311
2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methoxybenzamide
CID 17101518
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
(E)-3-phenyl-N-[(1R)-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
CID 97413863

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 17101490) is 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is COc1ccc(-c2noc(C(C)NC(=O)c3ccccc3Br)n2)cc1OC.
What is the InChIKey of 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is ZRVQQAFZSODMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-11(21-18(24)13-6-4-5-7-14(13)20)19-22-17(23-27-19)12-8-9-15(25-2)16(10-12)26-3/h4-11H,1-3H3,(H,21,24).
What are the key properties of 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 432.27 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 17101490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).