N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide

C25H25ClN2O3 — CID 102242040

IUPACN-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)Nc2cccc3c2CCN(Cc2ccccc2)C3)cc1Cl
InChIInChI=1S/C25H25ClN2O3/c1-30-23-14-24(31-2)21(26)13-20(23)25(29)27-22-10-6-9-18-16-28(12-11-19(18)22)15-17-7-4-3-5-8-17/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,29)
InChIKeyOCHMYDGILNJKLE-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.17
Rot. Bonds6

About N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide

N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide (PubChem CID 102242040) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide
PubChem CID102242040
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC NameN-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)Nc2cccc3c2CCN(Cc2ccccc2)C3)cc1Cl
InChIInChI=1S/C25H25ClN2O3/c1-30-23-14-24(31-2)21(26)13-20(23)25(29)27-22-10-6-9-18-16-28(12-11-19(18)22)15-17-7-4-3-5-8-17/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,29)
InChIKeyOCHMYDGILNJKLE-UHFFFAOYSA-N
XLogP5.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide?
The IUPAC name of N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide (CID 102242040) is N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide?
The canonical SMILES for N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide is COc1cc(OC)c(C(=O)Nc2cccc3c2CCN(Cc2ccccc2)C3)cc1Cl.
What is the InChIKey of N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide?
The InChIKey is OCHMYDGILNJKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-30-23-14-24(31-2)21(26)13-20(23)25(29)27-22-10-6-9-18-16-28(12-11-19(18)22)15-17-7-4-3-5-8-17/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,29).
What are the key properties of N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide?
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide has a molecular weight of 436.94 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide is sourced from PubChem (CID 102242040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).