ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate

C20H23NO2 — CID 135017800

IUPACethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1(C)CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C20H23NO2/c1-3-23-19(22)20(2)15-21(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)20/h4-12H,3,13-15H2,1-2H3
InChIKeyRMHFEBGAZLFSBL-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.52
Rot. Bonds4

About ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate

ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate (PubChem CID 135017800) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate
PubChem CID135017800
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1(C)CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C20H23NO2/c1-3-23-19(22)20(2)15-21(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)20/h4-12H,3,13-15H2,1-2H3
InChIKeyRMHFEBGAZLFSBL-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(1-Methylpiperidin-4-yl) 2,2-diphenylpropanoate
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Ethyl 4-phenyl-1-(3-phenylpropyl)piperidine-4-carboxylate
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Ethyl 4-phenyl-1-(phenylmethyl)-4-piperidinecarboxylate
CID 418389
Pheneridine
CID 3029031
Ethyl 4-phenyl-1-(1-phenylcyclohexyl)piperidine-4-carboxylate
CID 59334
Ethyl 1-(2-methylbenzyl)-3-piperidinecarboxylate
CID 2837947
(1-Methylpiperidin-3-yl)methyl 2,2-diphenylpropanoate
CID 23733206
2-Piperidin-1-ylethyl 2,2-diphenylpropanoate
CID 45267219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate (CID 135017800) is ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1(C)CN(Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate?
The InChIKey is RMHFEBGAZLFSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-23-19(22)20(2)15-21(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)20/h4-12H,3,13-15H2,1-2H3.
What are the key properties of ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate?
ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 135017800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).