ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate

C20H22N2O3 — CID 935465

IUPACethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H22N2O3/c1-2-25-20(24)16-7-9-18(10-8-16)21-19(23)14-22-12-11-15-5-3-4-6-17(15)13-22/h3-10H,2,11-14H2,1H3,(H,21,23)
InChIKeyRUOJVNPMEQZKMW-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.86
Rot. Bonds5

About ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate

ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate (PubChem CID 935465) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
PubChem CID935465
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H22N2O3/c1-2-25-20(24)16-7-9-18(10-8-16)21-19(23)14-22-12-11-15-5-3-4-6-17(15)13-22/h3-10H,2,11-14H2,1H3,(H,21,23)
InChIKeyRUOJVNPMEQZKMW-UHFFFAOYSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate (CID 935465) is ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The InChIKey is RUOJVNPMEQZKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-25-20(24)16-7-9-18(10-8-16)21-19(23)14-22-12-11-15-5-3-4-6-17(15)13-22/h3-10H,2,11-14H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 935465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).