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

C21H22N2O4 — CID 1241138

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(-c3ccccc3)noc2C)cc1OC
InChIInChI=1S/C21H22N2O4/c1-14-19(20(23-27-14)16-7-5-4-6-8-16)21(24)22-12-11-15-9-10-17(25-2)18(13-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyPYNNYXBLGVGBDN-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.64
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 1241138) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID1241138
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(-c3ccccc3)noc2C)cc1OC
InChIInChI=1S/C21H22N2O4/c1-14-19(20(23-27-14)16-7-5-4-6-8-16)21(24)22-12-11-15-9-10-17(25-2)18(13-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyPYNNYXBLGVGBDN-UHFFFAOYSA-N
XLogP3.64
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(benzo[d][1,3]dioxol-5-yl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 22015572
3-(4-Isopropoxyphenyl)-3-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}propanoic acid
CID 3245669
N-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2738154
5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]isoxazole-3-carboxamide
CID 16188846
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]butanamide
CID 16009106
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3239886
6-(4-methoxyphenyl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 20304994
3-(4-methoxyphenyl)-5-methyl-6-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 20305061
6-(2,4-Dimethoxy-phenyl)-5-methyl-3-phenyl-5H-isoxazolo[4,5-c]pyridin-4-one
CID 22015585
6-(3-methoxyphenyl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 22137726
6-(3-fluoro-4-methoxyphenyl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 22137728
3-(3-methoxyphenyl)-5-methyl-6-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 23579328

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 1241138) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is COc1ccc(CCNC(=O)c2c(-c3ccccc3)noc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is PYNNYXBLGVGBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-19(20(23-27-14)16-7-5-4-6-8-16)21(24)22-12-11-15-9-10-17(25-2)18(13-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1241138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).