2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide

C22H27BrN2O3 — CID 56686110

IUPAC2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(N(CC(=O)c2ccccc2C)C2=NCCCC2)cc1OC
InChIInChI=1S/C22H26N2O3.BrH/c1-16-8-4-5-9-18(16)19(25)15-24(22-10-6-7-13-23-22)17-11-12-20(26-2)21(14-17)27-3;/h4-5,8-9,11-12,14H,6-7,10,13,15H2,1-3H3;1H
InChIKeyRSOJEJSEGAANRY-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.86
Rot. Bonds6

About 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide

2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide (PubChem CID 56686110) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide
PubChem CID56686110
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(N(CC(=O)c2ccccc2C)C2=NCCCC2)cc1OC
InChIInChI=1S/C22H26N2O3.BrH/c1-16-8-4-5-9-18(16)19(25)15-24(22-10-6-7-13-23-22)17-11-12-20(26-2)21(14-17)27-3;/h4-5,8-9,11-12,14H,6-7,10,13,15H2,1-3H3;1H
InChIKeyRSOJEJSEGAANRY-UHFFFAOYSA-N
XLogP4.86
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide 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

1-(2,4-dimethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751093
1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136201
1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135900
1-(4-ethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135922
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
CID 4751477
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
CID 45135909
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]-1-(2,4-dimethylphenyl)ethanone
CID 44788888
2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
CID 45123587
2-(dimethylamino)-1-(2-methylphenyl)ethanone;hydrochloride
CID 178200159
3-(N-acetyl-3,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)propanamide
CID 113130250
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 174718033
3-amino-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 117338427

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide (CID 56686110) is 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide is Br.COc1ccc(N(CC(=O)c2ccccc2C)C2=NCCCC2)cc1OC.
What is the InChIKey of 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide?
The InChIKey is RSOJEJSEGAANRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.BrH/c1-16-8-4-5-9-18(16)19(25)15-24(22-10-6-7-13-23-22)17-11-12-20(26-2)21(14-17)27-3;/h4-5,8-9,11-12,14H,6-7,10,13,15H2,1-3H3;1H.
What are the key properties of 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide?
2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide has a molecular weight of 447.37 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 56686110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).