1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide

C24H31BrN2O3 — CID 45135900

IUPAC1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCCCC2)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C24H30N2O3.BrH/c1-17-9-10-18(2)20(14-17)26(24-8-6-5-7-13-25-24)16-21(27)19-11-12-22(28-3)23(15-19)29-4;/h9-12,14-15H,5-8,13,16H2,1-4H3;1H
InChIKeyUDAXMFLOCTVMIR-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.56
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide

1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide (PubChem CID 45135900) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
PubChem CID45135900
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCCCC2)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C24H30N2O3.BrH/c1-17-9-10-18(2)20(14-17)26(24-8-6-5-7-13-25-24)16-21(27)19-11-12-22(28-3)23(15-19)29-4;/h9-12,14-15H,5-8,13,16H2,1-4H3;1H
InChIKeyUDAXMFLOCTVMIR-UHFFFAOYSA-N
XLogP5.56
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136201
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
CID 4751477
1-(2,4-dimethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751093
1-(4-fluorophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136237
2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide
CID 56686110
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
1-(4-methoxyphenyl)-2-[3-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751857
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
CID 45135909
1-(4-bromophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136248
1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135935
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide (CID 45135900) is 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide is Br.COc1ccc(C(=O)CN(C2=NCCCCC2)c2cc(C)ccc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The InChIKey is UDAXMFLOCTVMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.BrH/c1-17-9-10-18(2)20(14-17)26(24-8-6-5-7-13-25-24)16-21(27)19-11-12-22(28-3)23(15-19)29-4;/h9-12,14-15H,5-8,13,16H2,1-4H3;1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide has a molecular weight of 475.43 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45135900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).