3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide

C42H50Br2N4O3 — CID 70256024

IUPAC3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide
SMILESCCOc1ccc(C(=O)NC2=CC=C3C(=CN(C)CC3(C)C)C2)cc1Br.CCc1ccc(C(=O)NC2=CC=C3C(=CN(C)CC3(C)C)C2)cc1Br
InChIInChI=1S/C21H25BrN2O2.C21H25BrN2O/c1-5-26-19-9-6-14(11-18(19)22)20(25)23-16-7-8-17-15(10-16)12-24(4)13-21(17,2)3;1-5-14-6-7-15(11-19(14)22)20(25)23-17-8-9-18-16(10-17)12-24(4)13-21(18,2)3/h6-9,11-12H,5,10,13H2,1-4H3,(H,23,25);6-9,11-12H,5,10,13H2,1-4H3,(H,23,25)
InChIKeyFBKYYUZXDRDNCD-UHFFFAOYSA-N
MW818.69 g/mol
LogP9.46
Rot. Bonds7

About 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide

3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide (PubChem CID 70256024) has the molecular formula C42H50Br2N4O3 and a molecular weight of 818.69 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide
PubChem CID70256024
Molecular FormulaC42H50Br2N4O3
Molecular Weight818.69 g/mol
Exact Mass816.22
IUPAC Name3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide
SMILESCCOc1ccc(C(=O)NC2=CC=C3C(=CN(C)CC3(C)C)C2)cc1Br.CCc1ccc(C(=O)NC2=CC=C3C(=CN(C)CC3(C)C)C2)cc1Br
InChIInChI=1S/C21H25BrN2O2.C21H25BrN2O/c1-5-26-19-9-6-14(11-18(19)22)20(25)23-16-7-8-17-15(10-16)12-24(4)13-21(17,2)3;1-5-14-6-7-15(11-19(14)22)20(25)23-17-8-9-18-16(10-17)12-24(4)13-21(18,2)3/h6-9,11-12H,5,10,13H2,1-4H3,(H,23,25);6-9,11-12H,5,10,13H2,1-4H3,(H,23,25)
InChIKeyFBKYYUZXDRDNCD-UHFFFAOYSA-N
XLogP9.46
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.69
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide with MolForge

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Related Compounds

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3-bromo-4-ethoxy-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]benzamide
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3-bromo-N-[2-(butan-2-ylcarbamoyl)phenyl]-4-ethoxybenzamide
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1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide (CID 70256024) is 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide is CCOc1ccc(C(=O)NC2=CC=C3C(=CN(C)CC3(C)C)C2)cc1Br.CCc1ccc(C(=O)NC2=CC=C3C(=CN(C)CC3(C)C)C2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide?
The InChIKey is FBKYYUZXDRDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2.C21H25BrN2O/c1-5-26-19-9-6-14(11-18(19)22)20(25)23-16-7-8-17-15(10-16)12-24(4)13-21(17,2)3;1-5-14-6-7-15(11-19(14)22)20(25)23-17-8-9-18-16(10-17)12-24(4)13-21(18,2)3/h6-9,11-12H,5,10,13H2,1-4H3,(H,23,25);6-9,11-12H,5,10,13H2,1-4H3,(H,23,25).
What are the key properties of 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide?
3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide has a molecular weight of 818.69 g/mol, XLogP of 9.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide;3-bromo-4-ethyl-N-(2,4,4-trimethyl-3,8-dihydroisoquinolin-7-yl)benzamide is sourced from PubChem (CID 70256024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).