6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid

C19H23ClN2O5 — CID 14271883

IUPAC6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)O)C1c1ccccc1Cl
InChIInChI=1S/C19H23ClN2O5/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/h4-7,16,22H,3,8-10,21H2,1-2H3,(H,23,24)
InChIKeyRMMLXNROVBYURX-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.18
Rot. Bonds8

About 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid

6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 14271883) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID14271883
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Name6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)O)C1c1ccccc1Cl
InChIInChI=1S/C19H23ClN2O5/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/h4-7,16,22H,3,8-10,21H2,1-2H3,(H,23,24)
InChIKeyRMMLXNROVBYURX-UHFFFAOYSA-N
XLogP2.18
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.18
H-Bond Donors ≤ 53
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-methyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid (CID 14271883) is 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)O)C1c1ccccc1Cl.
What is the InChIKey of 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is RMMLXNROVBYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5/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/h4-7,16,22H,3,8-10,21H2,1-2H3,(H,23,24).
What are the key properties of 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid?
6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 394.86 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 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-methyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 14271883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).