[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate

C21H23NO5 — CID 9067753

IUPAC[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1
InChIInChI=1S/C21H23NO5/c1-14(2)12-26-20(24)16-7-9-18(10-8-16)22-19(23)13-27-21(25)17-6-4-5-15(3)11-17/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyIXSYOYLLZXBUKC-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.60
Rot. Bonds7

About [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate

[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 9067753) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate
PubChem CID9067753
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1
InChIInChI=1S/C21H23NO5/c1-14(2)12-26-20(24)16-7-9-18(10-8-16)22-19(23)13-27-21(25)17-6-4-5-15(3)11-17/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyIXSYOYLLZXBUKC-UHFFFAOYSA-N
XLogP3.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 9067673
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
2-methylpropyl 4-[[2-(3-ethylphenoxy)acetyl]amino]benzoate
CID 19177259
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680545
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
methyl 4-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 9364094

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate (CID 9067753) is [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1.
What is the InChIKey of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is IXSYOYLLZXBUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14(2)12-26-20(24)16-7-9-18(10-8-16)22-19(23)13-27-21(25)17-6-4-5-15(3)11-17/h4-11,14H,12-13H2,1-3H3,(H,22,23).
What are the key properties of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate?
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 369.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 9067753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).