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

C25H26N2O3 — CID 1095178

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(OC)c1
InChIInChI=1S/C25H26N2O3/c1-29-22-11-12-23(24(15-22)30-2)26-25(28)20-9-7-18(8-10-20)16-27-14-13-19-5-3-4-6-21(19)17-27/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyAPMDJQIIZLKPCH-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.51
Rot. Bonds6

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

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide (PubChem CID 1095178) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide
PubChem CID1095178
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(OC)c1
InChIInChI=1S/C25H26N2O3/c1-29-22-11-12-23(24(15-22)30-2)26-25(28)20-9-7-18(8-10-20)16-27-14-13-19-5-3-4-6-21(19)17-27/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyAPMDJQIIZLKPCH-UHFFFAOYSA-N
XLogP4.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide (CID 1095178) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(OC)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide?
The InChIKey is APMDJQIIZLKPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-29-22-11-12-23(24(15-22)30-2)26-25(28)20-9-7-18(8-10-20)16-27-14-13-19-5-3-4-6-21(19)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-(2,4-dimethoxyphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide has a molecular weight of 402.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 1095178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).