3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H21BrN2O4 — CID 19495601

IUPAC3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)C2CC(c3cccc(Br)c3)=NO2)c1
InChIInChI=1S/C20H21BrN2O4/c1-12(16-10-15(25-2)7-8-18(16)26-3)22-20(24)19-11-17(23-27-19)13-5-4-6-14(21)9-13/h4-10,12,19H,11H2,1-3H3,(H,22,24)
InChIKeyVRMACXGJIJYJLK-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.84
Rot. Bonds6

About 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495601) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495601
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)C2CC(c3cccc(Br)c3)=NO2)c1
InChIInChI=1S/C20H21BrN2O4/c1-12(16-10-15(25-2)7-8-18(16)26-3)22-20(24)19-11-17(23-27-19)13-5-4-6-14(21)9-13/h4-10,12,19H,11H2,1-3H3,(H,22,24)
InChIKeyVRMACXGJIJYJLK-UHFFFAOYSA-N
XLogP3.84
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495600
3-(2,5-dimethoxyphenyl)-N-(1-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095866
3-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 1323549
2-(3-bromophenyl)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 100702613
3-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493674
1-(3-bromophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55696724
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
N-[bis(4-methoxyphenyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55675627
(5R)-3-(3-bromophenyl)-N-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302210
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491499
(5R)-N-tert-butyl-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503918

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495601) is 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(OC)c(C(C)NC(=O)C2CC(c3cccc(Br)c3)=NO2)c1.
What is the InChIKey of 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is VRMACXGJIJYJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-12(16-10-15(25-2)7-8-18(16)26-3)22-20(24)19-11-17(23-27-19)13-5-4-6-14(21)9-13/h4-10,12,19H,11H2,1-3H3,(H,22,24).
What are the key properties of 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 433.30 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).