1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid

C12H18N2O4 — CID 114189448

IUPAC1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid
SMILESCOCCCNC(=O)Cn1ccc(C(=O)O)c1C
InChIInChI=1S/C12H18N2O4/c1-9-10(12(16)17)4-6-14(9)8-11(15)13-5-3-7-18-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJEONDHOLNUZZBM-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.65
Rot. Bonds7

About 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid

1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 114189448) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid
PubChem CID114189448
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid
SMILESCOCCCNC(=O)Cn1ccc(C(=O)O)c1C
InChIInChI=1S/C12H18N2O4/c1-9-10(12(16)17)4-6-14(9)8-11(15)13-5-3-7-18-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJEONDHOLNUZZBM-UHFFFAOYSA-N
XLogP0.65
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-(2-oxo-1-pyridinyl)acetamide
CID 46418575
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxypropyl)acetamide
CID 110688767
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
CID 79103179
2-[6-(hydroxymethyl)indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 102912972
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624167
N-(3-methoxypropyl)-2-(2-methyl-4-oxothieno[3,2-c]pyridin-5-yl)acetamide
CID 46396000
2-(5-fluoroindol-1-yl)-N-(3-methoxypropyl)acetamide
CID 63850800
2-(4-methoxyindol-1-yl)-N-(3-methoxypropyl)acetamide
CID 83173338
N-(3-methoxypropyl)-2-pyrrol-1-ylacetamide
CID 63810814
N-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]benzamide
CID 45268260
N-(3-methoxypropyl)-2-[5-(methylaminomethyl)indol-1-yl]acetamide
CID 102915716
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid (CID 114189448) is 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid is COCCCNC(=O)Cn1ccc(C(=O)O)c1C.
What is the InChIKey of 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid?
The InChIKey is JEONDHOLNUZZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9-10(12(16)17)4-6-14(9)8-11(15)13-5-3-7-18-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid?
1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropylamino)-2-oxoethyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 114189448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).