3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen

C21H26N2O2 — CID 176940384

IUPAC3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen
SMILESCc1coc(-c2cc(NC(=O)CC(C)C3=CCCC=C3)ccc2C)n1.[H][H]
InChIInChI=1S/C21H24N2O2.H2/c1-14-9-10-18(12-19(14)21-22-16(3)13-25-21)23-20(24)11-15(2)17-7-5-4-6-8-17;/h5,7-10,12-13,15H,4,6,11H2,1-3H3,(H,23,24);1H
InChIKeyLJCLQBGLHCHHGS-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.45
Rot. Bonds5

About 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen

3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen (PubChem CID 176940384) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen
PubChem CID176940384
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen
SMILESCc1coc(-c2cc(NC(=O)CC(C)C3=CCCC=C3)ccc2C)n1.[H][H]
InChIInChI=1S/C21H24N2O2.H2/c1-14-9-10-18(12-19(14)21-22-16(3)13-25-21)23-20(24)11-15(2)17-7-5-4-6-8-17;/h5,7-10,12-13,15H,4,6,11H2,1-3H3,(H,23,24);1H
InChIKeyLJCLQBGLHCHHGS-UHFFFAOYSA-N
XLogP5.45
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]propanamide;hydrochloride
CID 119343667
2-hydroxy-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]cyclopentane-1-carboxamide
CID 110016334
3-amino-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]cyclopentane-1-carboxamide
CID 119818797
1-(2,2-difluoroethyl)-1-(2-hydroxyethyl)-3-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]urea
CID 119050745
(2S)-2-ethyl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]pyrrolidine-1-carboxamide;molecular hydrogen
CID 176940436
(2S)-2-ethyl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 176940437
(2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
CID 128617710
N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 128753344
6-methylbicyclo[3.1.0]hexane;N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]formamide;molecular hydrogen
CID 176940683
1-[[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122087034
3-cyclohexyl-1-methyl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]pyrazole-4-carboxamide
CID 127488638
7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 176940660

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen (CID 176940384) is 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen is Cc1coc(-c2cc(NC(=O)CC(C)C3=CCCC=C3)ccc2C)n1.[H][H].
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen?
The InChIKey is LJCLQBGLHCHHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.H2/c1-14-9-10-18(12-19(14)21-22-16(3)13-25-21)23-20(24)11-15(2)17-7-5-4-6-8-17;/h5,7-10,12-13,15H,4,6,11H2,1-3H3,(H,23,24);1H.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen?
3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen has a molecular weight of 338.45 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]butanamide;molecular hydrogen is sourced from PubChem (CID 176940384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).