[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C21H29NO4 — CID 46624282

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OC(C)C(=O)N(C(C)C)C(C)C)c2cc1C
InChIInChI=1S/C21H29NO4/c1-12(2)22(13(3)4)21(24)16(7)26-20(23)10-17-11-25-19-9-15(6)14(5)8-18(17)19/h8-9,11-13,16H,10H2,1-7H3
InChIKeyQSMVCLDWUBLWOA-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.17
Rot. Bonds6

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 46624282) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID46624282
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OC(C)C(=O)N(C(C)C)C(C)C)c2cc1C
InChIInChI=1S/C21H29NO4/c1-12(2)22(13(3)4)21(24)16(7)26-20(23)10-17-11-25-19-9-15(6)14(5)8-18(17)19/h8-9,11-13,16H,10H2,1-7H3
InChIKeyQSMVCLDWUBLWOA-UHFFFAOYSA-N
XLogP4.17
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251900
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251859
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251757
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251864
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872163
ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate
CID 161350114
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 18286803
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7630670
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 42899513
N-[2-[[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 35518370
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 55417641
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741056

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 46624282) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OC(C)C(=O)N(C(C)C)C(C)C)c2cc1C.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is QSMVCLDWUBLWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-12(2)22(13(3)4)21(24)16(7)26-20(23)10-17-11-25-19-9-15(6)14(5)8-18(17)19/h8-9,11-13,16H,10H2,1-7H3.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 359.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 46624282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).