N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide

C20H23BrN3O2+ — CID 8897041

IUPACN-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H22BrN3O2/c1-14-10-17(21)6-7-18(14)23-19(25)11-22-20(26)13-24-9-8-15-4-2-3-5-16(15)12-24/h2-7,10H,8-9,11-13H2,1H3,(H,22,26)(H,23,25)/p+1
InChIKeyZNUSULLYVTWOJC-UHFFFAOYSA-O
MW417.33 g/mol
LogP1.45
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide

N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide (PubChem CID 8897041) has the molecular formula C20H23BrN3O2+ and a molecular weight of 417.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide
PubChem CID8897041
Molecular FormulaC20H23BrN3O2+
Molecular Weight417.33 g/mol
Exact Mass416.10
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H22BrN3O2/c1-14-10-17(21)6-7-18(14)23-19(25)11-22-20(26)13-24-9-8-15-4-2-3-5-16(15)12-24/h2-7,10H,8-9,11-13H2,1H3,(H,22,26)(H,23,25)/p+1
InChIKeyZNUSULLYVTWOJC-UHFFFAOYSA-O
XLogP1.45
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide with MolForge

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Related Compounds

2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 8583622
N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 6955993
3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 18159015
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
methyl (3R)-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758361
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55358713
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopentene-1-carboxamide
CID 71918952
2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108591
N-(4-bromo-2-methylphenyl)-3-(2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108953321

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide (CID 8897041) is N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)C[NH+]1CCc2ccccc2C1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide?
The InChIKey is ZNUSULLYVTWOJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22BrN3O2/c1-14-10-17(21)6-7-18(14)23-19(25)11-22-20(26)13-24-9-8-15-4-2-3-5-16(15)12-24/h2-7,10H,8-9,11-13H2,1H3,(H,22,26)(H,23,25)/p+1.
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide has a molecular weight of 417.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 8897041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).