2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate

C30H43FN2O4 — CID 156728629

IUPAC2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
SMILESCC(=O)N(C)C(CC(C)C)C(N)=O.CCOC(=O)CCc1cc(-c2c(C)ccc(C)c2C)cc(C)c1F
InChIInChI=1S/C21H25FO2.C9H18N2O2/c1-6-24-19(23)10-9-17-12-18(11-15(4)21(17)22)20-14(3)8-7-13(2)16(20)5;1-6(2)5-8(9(10)13)11(4)7(3)12/h7-8,11-12H,6,9-10H2,1-5H3;6,8H,5H2,1-4H3,(H2,10,13)
InChIKeyZWOZKKKXRCCQPR-UHFFFAOYSA-N
MW514.68 g/mol
LogP5.59
Rot. Bonds9

About 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate

2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate (PubChem CID 156728629) has the molecular formula C30H43FN2O4 and a molecular weight of 514.68 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
PubChem CID156728629
Molecular FormulaC30H43FN2O4
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
SMILESCC(=O)N(C)C(CC(C)C)C(N)=O.CCOC(=O)CCc1cc(-c2c(C)ccc(C)c2C)cc(C)c1F
InChIInChI=1S/C21H25FO2.C9H18N2O2/c1-6-24-19(23)10-9-17-12-18(11-15(4)21(17)22)20-14(3)8-7-13(2)16(20)5;1-6(2)5-8(9(10)13)11(4)7(3)12/h7-8,11-12H,6,9-10H2,1-5H3;6,8H,5H2,1-4H3,(H2,10,13)
InChIKeyZWOZKKKXRCCQPR-UHFFFAOYSA-N
XLogP5.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 156728397
3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
CID 156728572
ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728357
ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
CID 157265274
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
CID 156728230
ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
CID 159311975
ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
CID 160965938
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate
CID 118198123
ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate
CID 142696968
ethyl 3-[5-fluoro-4-hydroxy-2-(3-methylbutyl)phenyl]propanoate
CID 90418160
2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
CID 171826307

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate?
The IUPAC name of 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate (CID 156728629) is 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate.
What is the SMILES notation for 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate?
The canonical SMILES for 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate is CC(=O)N(C)C(CC(C)C)C(N)=O.CCOC(=O)CCc1cc(-c2c(C)ccc(C)c2C)cc(C)c1F.
What is the InChIKey of 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate?
The InChIKey is ZWOZKKKXRCCQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2.C9H18N2O2/c1-6-24-19(23)10-9-17-12-18(11-15(4)21(17)22)20-14(3)8-7-13(2)16(20)5;1-6(2)5-8(9(10)13)11(4)7(3)12/h7-8,11-12H,6,9-10H2,1-5H3;6,8H,5H2,1-4H3,(H2,10,13).
What are the key properties of 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate?
2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate has a molecular weight of 514.68 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 156728629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).