3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid

C12H19N3O4 — CID 113483199

IUPAC3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOCCCN(C)C(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C12H19N3O4/c1-8-7-9(10(13-8)11(16)17)14-12(18)15(2)5-4-6-19-3/h7,13H,4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyWDLPQYNZLFMJHU-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.52
Rot. Bonds6

About 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid

3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 113483199) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID113483199
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOCCCN(C)C(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C12H19N3O4/c1-8-7-9(10(13-8)11(16)17)14-12(18)15(2)5-4-6-19-3/h7,13H,4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyWDLPQYNZLFMJHU-UHFFFAOYSA-N
XLogP1.52
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid (CID 113483199) is 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid is COCCCN(C)C(=O)Nc1cc(C)[nH]c1C(=O)O.
What is the InChIKey of 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is WDLPQYNZLFMJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-8-7-9(10(13-8)11(16)17)14-12(18)15(2)5-4-6-19-3/h7,13H,4-6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 113483199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).