7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid

C17H21NO6 — CID 168989865

IUPAC7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid
SMILESCN(CC(=O)c1ccc2c(c1)OCO2)C(=O)CCCCCC(=O)O
InChIInChI=1S/C17H21NO6/c1-18(16(20)5-3-2-4-6-17(21)22)10-13(19)12-7-8-14-15(9-12)24-11-23-14/h7-9H,2-6,10-11H2,1H3,(H,21,22)
InChIKeyUBEIMHUFCQQFNW-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.09
Rot. Bonds9

About 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid

7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid (PubChem CID 168989865) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid
PubChem CID168989865
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid
SMILESCN(CC(=O)c1ccc2c(c1)OCO2)C(=O)CCCCCC(=O)O
InChIInChI=1S/C17H21NO6/c1-18(16(20)5-3-2-4-6-17(21)22)10-13(19)12-7-8-14-15(9-12)24-11-23-14/h7-9H,2-6,10-11H2,1H3,(H,21,22)
InChIKeyUBEIMHUFCQQFNW-UHFFFAOYSA-N
XLogP2.09
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 168990257
1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
CID 175530623
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61429193
N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-1-(oxetan-3-yl)azetidine-3-carboxamide
CID 168990054
N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-1-propylazetidine-3-carboxamide
CID 168989867
3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 60678833
1-(1,3-benzodioxol-5-yl)-2-[1-(dimethylamino)propan-2-yl-ethylamino]ethanone
CID 103189935
1-(1,3-benzodioxol-5-yl)-2-[bis(2-methoxyethyl)amino]ethanone
CID 60679019
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid?
The IUPAC name of 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid (CID 168989865) is 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid?
The canonical SMILES for 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid is CN(CC(=O)c1ccc2c(c1)OCO2)C(=O)CCCCCC(=O)O.
What is the InChIKey of 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid?
The InChIKey is UBEIMHUFCQQFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-18(16(20)5-3-2-4-6-17(21)22)10-13(19)12-7-8-14-15(9-12)24-11-23-14/h7-9H,2-6,10-11H2,1H3,(H,21,22).
What are the key properties of 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid?
7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 168989865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).