[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate

C17H25NO3 — CID 7851212

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C17H25NO3/c1-6-16(20)21-10-15(19)18-17-13(11(2)3)8-7-9-14(17)12(4)5/h7-9,11-12H,6,10H2,1-5H3,(H,18,19)
InChIKeyGZHBJCFZHMSWSZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.83
Rot. Bonds6

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate (PubChem CID 7851212) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
PubChem CID7851212
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C17H25NO3/c1-6-16(20)21-10-15(19)18-17-13(11(2)3)8-7-9-14(17)12(4)5/h7-9,11-12H,6,10H2,1-5H3,(H,18,19)
InChIKeyGZHBJCFZHMSWSZ-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 2563965
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983016
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 42968314
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821336
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 8910451
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580413
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2435644
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065641
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855178
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2689588
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962575
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228079

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate (CID 7851212) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate?
The InChIKey is GZHBJCFZHMSWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-6-16(20)21-10-15(19)18-17-13(11(2)3)8-7-9-14(17)12(4)5/h7-9,11-12H,6,10H2,1-5H3,(H,18,19).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate has a molecular weight of 291.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate is sourced from PubChem (CID 7851212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).