3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide

C20H23BrN2O2 — CID 18382712

IUPAC3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3(C)C)cc1Br
InChIInChI=1S/C20H23BrN2O2/c1-20(2)12-23(3)11-14-9-15(6-7-16(14)20)22-19(24)13-5-8-18(25-4)17(21)10-13/h5-10H,11-12H2,1-4H3,(H,22,24)
InChIKeyGIMSVUSJLVLEHC-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.43
Rot. Bonds3

About 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide

3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide (PubChem CID 18382712) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
PubChem CID18382712
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3(C)C)cc1Br
InChIInChI=1S/C20H23BrN2O2/c1-20(2)12-23(3)11-14-9-15(6-7-16(14)20)22-19(24)13-5-8-18(25-4)17(21)10-13/h5-10H,11-12H2,1-4H3,(H,22,24)
InChIKeyGIMSVUSJLVLEHC-UHFFFAOYSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-(2-methylpropanoyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 18382619
5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 162208772
3-cyano-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 57266941
4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride
CID 18382612
3-chloro-4-methoxy-N-(6,8,8-trimethyl-5,7-dihydro-1,6-naphthyridin-3-yl)benzamide;hydrochloride
CID 23508152
3-bromo-N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
CID 3493450
3-bromo-N-(3-bromo-4-fluorophenyl)-4-methoxybenzamide
CID 115661540
N-(3-bromo-4-methoxyphenyl)-3-chloro-4-methoxybenzamide
CID 3529705
3-bromo-N-[3-[(3-bromo-4-methoxybenzoyl)amino]-4-methylphenyl]-4-methoxybenzamide
CID 4941361
3-bromo-4-methoxy-N-(3,4,5-trifluorophenyl)benzamide
CID 62814066
4-bromo-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzamide
CID 63997805
3-bromo-4-methoxy-N-(1-methylcyclobutyl)benzamide
CID 115766099

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide (CID 18382712) is 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide is COc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide?
The InChIKey is GIMSVUSJLVLEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-20(2)12-23(3)11-14-9-15(6-7-16(14)20)22-19(24)13-5-8-18(25-4)17(21)10-13/h5-10H,11-12H2,1-4H3,(H,22,24).
What are the key properties of 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide?
3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide has a molecular weight of 403.32 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide is sourced from PubChem (CID 18382712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).