acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane

C24H33N3O6 — CID 154919627

IUPACacetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane
SMILESCC(=O)O.CC(=O)O.c1cn(CC2CC3(CCNCC3)CO2)c(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C20H25N3O2.2C2H4O2/c1-2-18-15(3-10-24-18)11-16(1)19-22-8-9-23(19)13-17-12-20(14-25-17)4-6-21-7-5-20;2*1-2(3)4/h1-2,8-9,11,17,21H,3-7,10,12-14H2;2*1H3,(H,3,4)
InChIKeyHPSYEEIIFSWIAK-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.83
Rot. Bonds3

About acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane

acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane (PubChem CID 154919627) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Nameacetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane
PubChem CID154919627
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nameacetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane
SMILESCC(=O)O.CC(=O)O.c1cn(CC2CC3(CCNCC3)CO2)c(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C20H25N3O2.2C2H4O2/c1-2-18-15(3-10-24-18)11-16(1)19-22-8-9-23(19)13-17-12-20(14-25-17)4-6-21-7-5-20;2*1-2(3)4/h1-2,8-9,11,17,21H,3-7,10,12-14H2;2*1H3,(H,3,4)
InChIKeyHPSYEEIIFSWIAK-UHFFFAOYSA-N
XLogP2.83
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-(5-ethyl-2-pyridinyl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane
CID 154820414
2-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylphenyl)imidazole
CID 58947269
2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66043197
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116570041
N-[6-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridinyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
CID 120646550
2-oxa-8-azaspiro[4.5]decan-3-ylmethanol
CID 57368663
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole
CID 146040358
1-[2-[2-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]imidazol-1-yl]ethyl]imidazolidin-2-one
CID 95552712
3-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120892284
3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide
CID 171139889
5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619620
5-(2,3-dihydro-1-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid
CID 79997151

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane (CID 154919627) is acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane is CC(=O)O.CC(=O)O.c1cn(CC2CC3(CCNCC3)CO2)c(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is HPSYEEIIFSWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.2C2H4O2/c1-2-18-15(3-10-24-18)11-16(1)19-22-8-9-23(19)13-17-12-20(14-25-17)4-6-21-7-5-20;2*1-2(3)4/h1-2,8-9,11,17,21H,3-7,10,12-14H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane?
acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 459.54 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[[2-(2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 154919627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).