[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate

C18H27NO3 — CID 55416734

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OC(C)C(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C18H27NO3/c1-11(2)19(12(3)4)17(20)15(7)22-18(21)16-10-13(5)8-9-14(16)6/h8-12,15H,1-7H3
InChIKeyLRJMLBFJCBERFS-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.49
Rot. Bonds5

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate (PubChem CID 55416734) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
PubChem CID55416734
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OC(C)C(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C18H27NO3/c1-11(2)19(12(3)4)17(20)15(7)22-18(21)16-10-13(5)8-9-14(16)6/h8-12,15H,1-7H3
InChIKeyLRJMLBFJCBERFS-UHFFFAOYSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535106
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
CID 60768575
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976766
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 55419711
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7746823
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55423908
propan-2-yl 5-hydroxy-2-methylbenzoate
CID 126975717
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 46617983

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate (CID 55416734) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OC(C)C(=O)N(C(C)C)C(C)C)c1.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The InChIKey is LRJMLBFJCBERFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11(2)19(12(3)4)17(20)15(7)22-18(21)16-10-13(5)8-9-14(16)6/h8-12,15H,1-7H3.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate has a molecular weight of 305.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate is sourced from PubChem (CID 55416734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).