3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

C24H31N3O5 — CID 3694286

IUPAC3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCCOCCOCCn1ccnc1C1CCN(C(=O)CC2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C24H31N3O5/c1-2-30-15-16-31-14-13-27-12-9-25-23(27)18-7-10-26(11-8-18)22(28)17-21-19-5-3-4-6-20(19)24(29)32-21/h3-6,9,12,18,21H,2,7-8,10-11,13-17H2,1H3
InChIKeyKQSGGOIIZVACRE-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.94
Rot. Bonds10

About 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 3694286) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID3694286
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCCOCCOCCn1ccnc1C1CCN(C(=O)CC2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C24H31N3O5/c1-2-30-15-16-31-14-13-27-12-9-25-23(27)18-7-10-26(11-8-18)22(28)17-21-19-5-3-4-6-20(19)24(29)32-21/h3-6,9,12,18,21H,2,7-8,10-11,13-17H2,1H3
InChIKeyKQSGGOIIZVACRE-UHFFFAOYSA-N
XLogP2.94
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(4-ethyloxycarbonylbenzyloxy)-1-(1H-1-imidazolylmethyl)ethoxymethyl]benzoate
CID 13904995
(1-Methylimidazol-2-yl)methyl 2-ethylbenzoate
CID 75515502
methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate
CID 146268594
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 60417767
[1-(1-Methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate
CID 72104632
[(1R)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate
CID 95973433
[(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate
CID 95973434
(2-Imidazol-1-yl-1-phenylethyl) benzoate
CID 137630540
1'-(4-((1H-imidazol-1-yl)methyl)benzoyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 72719195
5-Hexen-2-ol, 1-(benzoyloxy)-3-phthalimido-2-O-(imidazolylthiocarbonyl)-, (2R,3S)-
CID 571167
Methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate
CID 18670086
ethyl 4-[[1-(1H-imidazol-1-ylmethyl)-2-(pentoxy)ethoxy]methyl]benzoate
CID 20131158

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (CID 3694286) is 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is CCOCCOCCn1ccnc1C1CCN(C(=O)CC2OC(=O)c3ccccc32)CC1.
What is the InChIKey of 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is KQSGGOIIZVACRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-2-30-15-16-31-14-13-27-12-9-25-23(27)18-7-10-26(11-8-18)22(28)17-21-19-5-3-4-6-20(19)24(29)32-21/h3-6,9,12,18,21H,2,7-8,10-11,13-17H2,1H3.
What are the key properties of 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 441.53 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3694286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).