1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid

C17H24N2O7 — CID 71785914

IUPAC1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid
SMILESCN(CCO)CC1COCCN1C(=O)c1ccc2c(c1)OCO2.O=CO
InChIInChI=1S/C16H22N2O5.CH2O2/c1-17(4-6-19)9-13-10-21-7-5-18(13)16(20)12-2-3-14-15(8-12)23-11-22-14;2-1-3/h2-3,8,13,19H,4-7,9-11H2,1H3;1H,(H,2,3)
InChIKeyPWCCMXJRQGDQBG-UHFFFAOYSA-N
MW368.39 g/mol
LogP-0.12
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid

1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid (PubChem CID 71785914) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid
PubChem CID71785914
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid
SMILESCN(CCO)CC1COCCN1C(=O)c1ccc2c(c1)OCO2.O=CO
InChIInChI=1S/C16H22N2O5.CH2O2/c1-17(4-6-19)9-13-10-21-7-5-18(13)16(20)12-2-3-14-15(8-12)23-11-22-14;2-1-3/h2-3,8,13,19H,4-7,9-11H2,1H3;1H,(H,2,3)
InChIKeyPWCCMXJRQGDQBG-UHFFFAOYSA-N
XLogP-0.12
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(3-methoxyphenyl)methanone
CID 71785895
(3,5-dimethoxyphenyl)-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid
CID 71785911
formic acid;furan-2-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone
CID 71785985
(2,5-dimethylfuran-3-yl)-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid
CID 71786001
formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-quinoxalin-2-ylmethanone
CID 71786023
1-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-2-phenylethanone
CID 97040365
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70744758
cyclohexyl-[(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone
CID 97040262
cyclohexyl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone
CID 71785875
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone
CID 124817299
1,3-benzodioxol-5-yl-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 95111788
1,3-benzodioxol-5-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052960

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid (CID 71785914) is 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid is CN(CCO)CC1COCCN1C(=O)c1ccc2c(c1)OCO2.O=CO.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid?
The InChIKey is PWCCMXJRQGDQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5.CH2O2/c1-17(4-6-19)9-13-10-21-7-5-18(13)16(20)12-2-3-14-15(8-12)23-11-22-14;2-1-3/h2-3,8,13,19H,4-7,9-11H2,1H3;1H,(H,2,3).
What are the key properties of 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid?
1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid has a molecular weight of 368.39 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid is sourced from PubChem (CID 71785914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).