ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

C19H21NO2 — CID 16641036

IUPACethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C19H21NO2/c1-2-22-19(21)18-14-20(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18/h3-11,18H,2,12-14H2,1H3
InChIKeyFMXXIMBAJSVZAQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.35
Rot. Bonds4

About ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 16641036) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID16641036
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Nameethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C19H21NO2/c1-2-22-19(21)18-14-20(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18/h3-11,18H,2,12-14H2,1H3
InChIKeyFMXXIMBAJSVZAQ-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 16641036) is ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is FMXXIMBAJSVZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-22-19(21)18-14-20(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18/h3-11,18H,2,12-14H2,1H3.
What are the key properties of ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 16641036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).