N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C19H22BrN2O+ — CID 8897051

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O/c1-14(15-6-8-18(20)9-7-15)21-19(23)13-22-11-10-16-4-2-3-5-17(16)12-22/h2-9,14H,10-13H2,1H3,(H,21,23)/p+1/t14-/m0/s1
InChIKeyOJAZDHWJMPDDFC-AWEZNQCLSA-O
MW374.30 g/mol
LogP2.27
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8897051) has the molecular formula C19H22BrN2O+ and a molecular weight of 374.30 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8897051
Molecular FormulaC19H22BrN2O+
Molecular Weight374.30 g/mol
Exact Mass373.09
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O/c1-14(15-6-8-18(20)9-7-15)21-19(23)13-22-11-10-16-4-2-3-5-17(16)12-22/h2-9,14H,10-13H2,1H3,(H,21,23)/p+1/t14-/m0/s1
InChIKeyOJAZDHWJMPDDFC-AWEZNQCLSA-O
XLogP2.27
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8962649
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519876
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519880
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8992988
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899417
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8786586
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24635359
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994254
N-[1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 47106591
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55350026

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8897051) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is C[C@H](NC(=O)C[NH+]1CCc2ccccc2C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is OJAZDHWJMPDDFC-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H21BrN2O/c1-14(15-6-8-18(20)9-7-15)21-19(23)13-22-11-10-16-4-2-3-5-17(16)12-22/h2-9,14H,10-13H2,1H3,(H,21,23)/p+1/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 374.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8897051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).