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

C23H21BrN2O — CID 1106355

IUPACN-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESO=C(Nc1cccc(Br)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H21BrN2O/c24-21-6-3-7-22(14-21)25-23(27)19-10-8-17(9-11-19)15-26-13-12-18-4-1-2-5-20(18)16-26/h1-11,14H,12-13,15-16H2,(H,25,27)
InChIKeyITNTXIROJIKNAX-UHFFFAOYSA-N
MW421.34 g/mol
LogP5.26
Rot. Bonds4

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

N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 1106355) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID1106355
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC NameN-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESO=C(Nc1cccc(Br)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H21BrN2O/c24-21-6-3-7-22(14-21)25-23(27)19-10-8-17(9-11-19)15-26-13-12-18-4-1-2-5-20(18)16-26/h1-11,14H,12-13,15-16H2,(H,25,27)
InChIKeyITNTXIROJIKNAX-UHFFFAOYSA-N
XLogP5.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 1106355) is N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is O=C(Nc1cccc(Br)c1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is ITNTXIROJIKNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O/c24-21-6-3-7-22(14-21)25-23(27)19-10-8-17(9-11-19)15-26-13-12-18-4-1-2-5-20(18)16-26/h1-11,14H,12-13,15-16H2,(H,25,27).
What are the key properties of N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 421.34 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 1106355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).