ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate

C20H27ClN2O3 — CID 142855801

IUPACethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)CC1=C(COCCN)NC(C)=C(C)C1c1ccccc1Cl
InChIInChI=1S/C20H27ClN2O3/c1-4-26-19(24)11-16-18(12-25-10-9-22)23-14(3)13(2)20(16)15-7-5-6-8-17(15)21/h5-8,20,23H,4,9-12,22H2,1-3H3
InChIKeyFRLIVWUGJYJYJJ-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.50
Rot. Bonds8

About ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate

ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate (PubChem CID 142855801) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
PubChem CID142855801
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Nameethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)CC1=C(COCCN)NC(C)=C(C)C1c1ccccc1Cl
InChIInChI=1S/C20H27ClN2O3/c1-4-26-19(24)11-16-18(12-25-10-9-22)23-14(3)13(2)20(16)15-7-5-6-8-17(15)21/h5-8,20,23H,4,9-12,22H2,1-3H3
InChIKeyFRLIVWUGJYJYJJ-UHFFFAOYSA-N
XLogP3.50
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate (CID 142855801) is ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate is CCOC(=O)CC1=C(COCCN)NC(C)=C(C)C1c1ccccc1Cl.
What is the InChIKey of ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate?
The InChIKey is FRLIVWUGJYJYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-4-26-19(24)11-16-18(12-25-10-9-22)23-14(3)13(2)20(16)15-7-5-6-8-17(15)21/h5-8,20,23H,4,9-12,22H2,1-3H3.
What are the key properties of ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate?
ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate has a molecular weight of 378.90 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 142855801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).