[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate

C22H21NO4 — CID 9139426

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C22H21NO4/c1-16-6-4-9-18(14-16)26-13-12-22(25)27-15-21(24)23-20-11-5-8-17-7-2-3-10-19(17)20/h2-11,14H,12-13,15H2,1H3,(H,23,24)
InChIKeyPMDNOFWDIJZBOL-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.10
Rot. Bonds7

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate (PubChem CID 9139426) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
PubChem CID9139426
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C22H21NO4/c1-16-6-4-9-18(14-16)26-13-12-22(25)27-15-21(24)23-20-11-5-8-17-7-2-3-10-19(17)20/h2-11,14H,12-13,15H2,1H3,(H,23,24)
InChIKeyPMDNOFWDIJZBOL-UHFFFAOYSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600352
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306733
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7903061
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594788
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 8578267
[2-(naphthalen-1-ylamino)-2-oxoethyl] propanoate
CID 2352930
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate (CID 9139426) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate is Cc1cccc(OCCC(=O)OCC(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The InChIKey is PMDNOFWDIJZBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-16-6-4-9-18(14-16)26-13-12-22(25)27-15-21(24)23-20-11-5-8-17-7-2-3-10-19(17)20/h2-11,14H,12-13,15H2,1H3,(H,23,24).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate has a molecular weight of 363.41 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 9139426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).