ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

C20H23NO2 — CID 135017804

IUPACethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(C)cc2)Cc2ccccc21
InChIInChI=1S/C20H23NO2/c1-3-23-20(22)19-14-21(12-16-10-8-15(2)9-11-16)13-17-6-4-5-7-18(17)19/h4-11,19H,3,12-14H2,1-2H3
InChIKeyFIBFIXYEDDEGMK-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.66
Rot. Bonds4

About ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 135017804) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID135017804
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(C)cc2)Cc2ccccc21
InChIInChI=1S/C20H23NO2/c1-3-23-20(22)19-14-21(12-16-10-8-15(2)9-11-16)13-17-6-4-5-7-18(17)19/h4-11,19H,3,12-14H2,1-2H3
InChIKeyFIBFIXYEDDEGMK-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-((2,2-Diphenylacetyl)oxy)-1,1-dimethylpiperidinium
CID 1734
(+/-)-threo-N-(2-Phenylethyl)methylphenidate
CID 52943716
(+/-)-threo-N-(4-Phenylbutyl)methylphenidate
CID 52946144
N-Benzylmethylphenidate
CID 52948224
(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
CID 52948633
Ethyl 1-(4-biphenylylmethyl)-3-piperidinecarboxylate
CID 2838654
methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate
CID 10710016
methyl (3R,4R)-1-methyl-4-naphthalen-2-ylpiperidine-3-carboxylate
CID 10660645
(3S,4S)-Methyl 1-methyl-4-(naphthalen-2-yl)piperidine-3-carboxylate
CID 10684403
Ethyl 5-(4-(4-fluorobenzyl)piperazin-1-yl)-2-isopropyl-2-phenylpentanoate
CID 44577859
Ethyl 4-phenyl-1-(phenylmethyl)-4-piperidinecarboxylate
CID 418389
Ethyl 1-(2-methylbenzyl)-3-piperidinecarboxylate
CID 2837947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 135017804) is ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is CCOC(=O)C1CN(Cc2ccc(C)cc2)Cc2ccccc21.
What is the InChIKey of ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is FIBFIXYEDDEGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-23-20(22)19-14-21(12-16-10-8-15(2)9-11-16)13-17-6-4-5-7-18(17)19/h4-11,19H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 135017804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).