6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid

C19H21ClN2O5 — CID 14271885

IUPAC6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1c(COCCN)nc(C)c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-3-27-19(25)17-14(10-26-9-8-21)22-11(2)15(18(23)24)16(17)12-6-4-5-7-13(12)20/h4-7H,3,8-10,21H2,1-2H3,(H,23,24)
InChIKeyYLAOOGNJINQWFK-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.06
Rot. Bonds8

About 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid

6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid (PubChem CID 14271885) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid
PubChem CID14271885
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1c(COCCN)nc(C)c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-3-27-19(25)17-14(10-26-9-8-21)22-11(2)15(18(23)24)16(17)12-6-4-5-7-13(12)20/h4-7H,3,8-10,21H2,1-2H3,(H,23,24)
InChIKeyYLAOOGNJINQWFK-UHFFFAOYSA-N
XLogP3.06
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid (CID 14271885) is 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid is CCOC(=O)c1c(COCCN)nc(C)c(C(=O)O)c1-c1ccccc1Cl.
What is the InChIKey of 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid?
The InChIKey is YLAOOGNJINQWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-3-27-19(25)17-14(10-26-9-8-21)22-11(2)15(18(23)24)16(17)12-6-4-5-7-13(12)20/h4-7H,3,8-10,21H2,1-2H3,(H,23,24).
What are the key properties of 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid?
6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid has a molecular weight of 392.84 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 14271885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).