ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H20N2O3 — CID 70685775

IUPACethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)Nc1ccccc1
InChIInChI=1S/C19H20N2O3/c1-2-24-18(22)17-12-14-8-6-7-9-15(14)13-21(17)19(23)20-16-10-4-3-5-11-16/h3-11,17H,2,12-13H2,1H3,(H,20,23)
InChIKeyLNDRIGBAUCXZLK-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.21
Rot. Bonds3

About ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70685775) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID70685775
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)Nc1ccccc1
InChIInChI=1S/C19H20N2O3/c1-2-24-18(22)17-12-14-8-6-7-9-15(14)13-21(17)19(23)20-16-10-4-3-5-11-16/h3-11,17H,2,12-13H2,1H3,(H,20,23)
InChIKeyLNDRIGBAUCXZLK-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70685775) is ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1C(=O)Nc1ccccc1.
What is the InChIKey of ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is LNDRIGBAUCXZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-2-24-18(22)17-12-14-8-6-7-9-15(14)13-21(17)19(23)20-16-10-4-3-5-11-16/h3-11,17H,2,12-13H2,1H3,(H,20,23).
What are the key properties of ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70685775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).