2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid

C13H19N3O4 — CID 114325401

IUPAC2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCCOCCN(C)C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H19N3O4/c1-3-20-7-6-16(2)13(19)15-9-11-8-10(12(17)18)4-5-14-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyBGOBZFLICBZTAO-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.96
Rot. Bonds7

About 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid

2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 114325401) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID114325401
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCCOCCN(C)C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H19N3O4/c1-3-20-7-6-16(2)13(19)15-9-11-8-10(12(17)18)4-5-14-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyBGOBZFLICBZTAO-UHFFFAOYSA-N
XLogP0.96
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid (CID 114325401) is 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid is CCOCCN(C)C(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is BGOBZFLICBZTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-20-7-6-16(2)13(19)15-9-11-8-10(12(17)18)4-5-14-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).