4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide

C25H26N2O2 — CID 1144923

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide
SMILESCOc1ccc(C)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H26N2O2/c1-18-7-12-24(29-2)23(15-18)26-25(28)21-10-8-19(9-11-21)16-27-14-13-20-5-3-4-6-22(20)17-27/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyAVFLLBXUQWGXSR-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.81
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide (PubChem CID 1144923) 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-(2-methoxy-5-methylphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide
PubChem CID1144923
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide
SMILESCOc1ccc(C)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H26N2O2/c1-18-7-12-24(29-2)23(15-18)26-25(28)21-10-8-19(9-11-21)16-27-14-13-20-5-3-4-6-22(20)17-27/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyAVFLLBXUQWGXSR-UHFFFAOYSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.81
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-(2-methoxy-5-methylphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide (CID 1144923) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide is COc1ccc(C)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide?
The InChIKey is AVFLLBXUQWGXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-18-7-12-24(29-2)23(15-18)26-25(28)21-10-8-19(9-11-21)16-27-14-13-20-5-3-4-6-22(20)17-27/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide has a molecular weight of 386.50 g/mol, XLogP of 4.81, 5 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-(2-methoxy-5-methylphenyl)benzamide is sourced from PubChem (CID 1144923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).