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

C20H22BrFN2O2 — CID 45136122

IUPAC1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCCC2)c2ccccc2)c(F)c1
InChIInChI=1S/C20H21FN2O2.BrH/c1-25-16-10-11-17(18(21)13-16)19(24)14-23(15-7-3-2-4-8-15)20-9-5-6-12-22-20;/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3;1H
InChIKeyDGTCGIWNZBNKAE-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.68
Rot. Bonds5

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

1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (PubChem CID 45136122) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
PubChem CID45136122
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Name1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCCC2)c2ccccc2)c(F)c1
InChIInChI=1S/C20H21FN2O2.BrH/c1-25-16-10-11-17(18(21)13-16)19(24)14-23(15-7-3-2-4-8-15)20-9-5-6-12-22-20;/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3;1H
InChIKeyDGTCGIWNZBNKAE-UHFFFAOYSA-N
XLogP4.68
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136102
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
1-(4-methoxyphenyl)-2-[3-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751857
2-(dimethylamino)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 103694166
2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4751481
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone
CID 4751482
1-(2,4-dimethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751093
2-fluoro-4-methoxy-N-methyl-N-phenylbenzamide
CID 39963889
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
CID 4751477
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136171

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (CID 45136122) is 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is Br.COc1ccc(C(=O)CN(C2=NCCCC2)c2ccccc2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The InChIKey is DGTCGIWNZBNKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2.BrH/c1-25-16-10-11-17(18(21)13-16)19(24)14-23(15-7-3-2-4-8-15)20-9-5-6-12-22-20;/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3;1H.
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide has a molecular weight of 421.31 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45136122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).