4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide

C25H26N2O2 — CID 1106360

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-2-29-24-13-11-23(12-14-24)26-25(28)21-9-7-19(8-10-21)17-27-16-15-20-5-3-4-6-22(20)18-27/h3-14H,2,15-18H2,1H3,(H,26,28)
InChIKeyBRYSGTDRSIOCPS-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.90
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide (PubChem CID 1106360) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide
PubChem CID1106360
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-2-29-24-13-11-23(12-14-24)26-25(28)21-9-7-19(8-10-21)17-27-16-15-20-5-3-4-6-22(20)18-27/h3-14H,2,15-18H2,1H3,(H,26,28)
InChIKeyBRYSGTDRSIOCPS-UHFFFAOYSA-N
XLogP4.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide (CID 1106360) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide?
The InChIKey is BRYSGTDRSIOCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-2-29-24-13-11-23(12-14-24)26-25(28)21-9-7-19(8-10-21)17-27-16-15-20-5-3-4-6-22(20)18-27/h3-14H,2,15-18H2,1H3,(H,26,28).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide has a molecular weight of 386.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 1106360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).