ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate

C19H24N2O4 — CID 56542808

IUPACethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCNC(=O)C1C(C)C
InChIInChI=1S/C19H24N2O4/c1-4-24-19(23)17-14(13-7-5-6-8-15(13)25-17)11-21-10-9-20-18(22)16(21)12(2)3/h5-8,12,16H,4,9-11H2,1-3H3,(H,20,22)
InChIKeyWLTIDRMHJHVXRF-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.57
Rot. Bonds5

About ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate

ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate (PubChem CID 56542808) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
PubChem CID56542808
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCNC(=O)C1C(C)C
InChIInChI=1S/C19H24N2O4/c1-4-24-19(23)17-14(13-7-5-6-8-15(13)25-17)11-21-10-9-20-18(22)16(21)12(2)3/h5-8,12,16H,4,9-11H2,1-3H3,(H,20,22)
InChIKeyWLTIDRMHJHVXRF-UHFFFAOYSA-N
XLogP2.57
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
ethyl 3-[[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34929643
ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56539370
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 86969739
methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758292
ethyl 3-[[4-(furan-3-carbonyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34830930
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640917
ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55849937
ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 71909552
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550891

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate (CID 56542808) is ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN1CCNC(=O)C1C(C)C.
What is the InChIKey of ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is WLTIDRMHJHVXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-4-24-19(23)17-14(13-7-5-6-8-15(13)25-17)11-21-10-9-20-18(22)16(21)12(2)3/h5-8,12,16H,4,9-11H2,1-3H3,(H,20,22).
What are the key properties of ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 56542808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).