3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide

C20H23BrN2O — CID 70248516

IUPAC3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc3c(c2)C(C)N(C)CC3)cc1Br
InChIInChI=1S/C20H23BrN2O/c1-4-14-5-6-16(11-19(14)21)20(24)22-17-8-7-15-9-10-23(3)13(2)18(15)12-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyQPDMEVCCQAQDQE-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.81
Rot. Bonds3

About 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide

3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide (PubChem CID 70248516) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide
PubChem CID70248516
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC Name3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc3c(c2)C(C)N(C)CC3)cc1Br
InChIInChI=1S/C20H23BrN2O/c1-4-14-5-6-16(11-19(14)21)20(24)22-17-8-7-15-9-10-23(3)13(2)18(15)12-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyQPDMEVCCQAQDQE-UHFFFAOYSA-N
XLogP4.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide?
The IUPAC name of 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide (CID 70248516) is 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide.
What is the SMILES notation for 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide?
The canonical SMILES for 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide is CCc1ccc(C(=O)Nc2ccc3c(c2)C(C)N(C)CC3)cc1Br.
What is the InChIKey of 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide?
The InChIKey is QPDMEVCCQAQDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-4-14-5-6-16(11-19(14)21)20(24)22-17-8-7-15-9-10-23(3)13(2)18(15)12-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,22,24).
What are the key properties of 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide?
3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide has a molecular weight of 387.32 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide is sourced from PubChem (CID 70248516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).