[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate

C22H33NO3 — CID 8580413

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCC1CCCC1
InChIInChI=1S/C22H33NO3/c1-15(2)18-10-7-11-19(16(3)4)22(18)23-20(24)14-26-21(25)13-12-17-8-5-6-9-17/h7,10-11,15-17H,5-6,8-9,12-14H2,1-4H3,(H,23,24)
InChIKeyOOJQCZMYKDWBKO-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.39
Rot. Bonds8

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 8580413) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID8580413
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCC1CCCC1
InChIInChI=1S/C22H33NO3/c1-15(2)18-10-7-11-19(16(3)4)22(18)23-20(24)14-26-21(25)13-12-17-8-5-6-9-17/h7,10-11,15-17H,5-6,8-9,12-14H2,1-4H3,(H,23,24)
InChIKeyOOJQCZMYKDWBKO-UHFFFAOYSA-N
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.39
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-cyclohexylacetate
CID 42968314
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065641
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963086
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687
[2-(3-chloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2386731
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 2563965
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751597
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2435644
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 3952183
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983016
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580497

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate (CID 8580413) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCC1CCCC1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is OOJQCZMYKDWBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-15(2)18-10-7-11-19(16(3)4)22(18)23-20(24)14-26-21(25)13-12-17-8-5-6-9-17/h7,10-11,15-17H,5-6,8-9,12-14H2,1-4H3,(H,23,24).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 359.51 g/mol, XLogP of 5.39, 8 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] 3-cyclopentylpropanoate is sourced from PubChem (CID 8580413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).