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

C20H22BrClN2O — CID 45135935

IUPAC1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
SMILESBr.Cc1cccc(N(CC(=O)c2ccc(Cl)cc2)C2=NCCCC2)c1
InChIInChI=1S/C20H21ClN2O.BrH/c1-15-5-4-6-18(13-15)23(20-7-2-3-12-22-20)14-19(24)16-8-10-17(21)11-9-16;/h4-6,8-11,13H,2-3,7,12,14H2,1H3;1H
InChIKeyDWBDCZTXEWMUKY-UHFFFAOYSA-N
MW421.77 g/mol
LogP5.50
Rot. Bonds4

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

1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (PubChem CID 45135935) has the molecular formula C20H22BrClN2O and a molecular weight of 421.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
PubChem CID45135935
Molecular FormulaC20H22BrClN2O
Molecular Weight421.77 g/mol
Exact Mass420.06
IUPAC Name1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
SMILESBr.Cc1cccc(N(CC(=O)c2ccc(Cl)cc2)C2=NCCCC2)c1
InChIInChI=1S/C20H21ClN2O.BrH/c1-15-5-4-6-18(13-15)23(20-7-2-3-12-22-20)14-19(24)16-8-10-17(21)11-9-16;/h4-6,8-11,13H,2-3,7,12,14H2,1H3;1H
InChIKeyDWBDCZTXEWMUKY-UHFFFAOYSA-N
XLogP5.50
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.77
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136248
1-(4-methoxyphenyl)-2-[3-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751857
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136166
1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135944
1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135874
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
1-(2,4-dimethylphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136102
2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-phenylethanone
CID 4751842
1-(4-fluorophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136237
1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136234
1-(4-ethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135922

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (CID 45135935) is 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is Br.Cc1cccc(N(CC(=O)c2ccc(Cl)cc2)C2=NCCCC2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The InChIKey is DWBDCZTXEWMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O.BrH/c1-15-5-4-6-18(13-15)23(20-7-2-3-12-22-20)14-19(24)16-8-10-17(21)11-9-16;/h4-6,8-11,13H,2-3,7,12,14H2,1H3;1H.
What are the key properties of 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide has a molecular weight of 421.77 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45135935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).