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

C20H22Br2N2O2 — CID 45136234

IUPAC1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
SMILESBr.COc1ccccc1N(CC(=O)c1ccc(Br)cc1)C1=NCCCC1
InChIInChI=1S/C20H21BrN2O2.BrH/c1-25-19-7-3-2-6-17(19)23(20-8-4-5-13-22-20)14-18(24)15-9-11-16(21)12-10-15;/h2-3,6-7,9-12H,4-5,8,13-14H2,1H3;1H
InChIKeyGOFKXHRRVWRBMP-UHFFFAOYSA-N
MW482.22 g/mol
LogP5.31
Rot. Bonds5

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

1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (PubChem CID 45136234) has the molecular formula C20H22Br2N2O2 and a molecular weight of 482.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
PubChem CID45136234
Molecular FormulaC20H22Br2N2O2
Molecular Weight482.22 g/mol
Exact Mass480.00
IUPAC Name1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
SMILESBr.COc1ccccc1N(CC(=O)c1ccc(Br)cc1)C1=NCCCC1
InChIInChI=1S/C20H21BrN2O2.BrH/c1-25-19-7-3-2-6-17(19)23(20-8-4-5-13-22-20)14-18(24)15-9-11-16(21)12-10-15;/h2-3,6-7,9-12H,4-5,8,13-14H2,1H3;1H
InChIKeyGOFKXHRRVWRBMP-UHFFFAOYSA-N
XLogP5.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.22
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136237
1-(4-ethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135922
1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136235
1-(2,4-dimethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751093
1-(4-bromophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136248
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone
CID 4751482
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
CID 4751477
1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4752515
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
1-(4-bromophenyl)-2-[(2-methoxyphenyl)methyl-methylamino]ethanone
CID 60650801
1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135935
1-(4-bromophenyl)-2-(2-methoxyphenyl)ethanone
CID 43160435

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (CID 45136234) is 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is Br.COc1ccccc1N(CC(=O)c1ccc(Br)cc1)C1=NCCCC1.
What is the InChIKey of 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The InChIKey is GOFKXHRRVWRBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2.BrH/c1-25-19-7-3-2-6-17(19)23(20-8-4-5-13-22-20)14-18(24)15-9-11-16(21)12-10-15;/h2-3,6-7,9-12H,4-5,8,13-14H2,1H3;1H.
What are the key properties of 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide has a molecular weight of 482.22 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45136234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).