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

C21H24BrClN2O2 — CID 45136017

IUPAC2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O2.BrH/c1-26-19-12-6-16(7-13-19)20(25)15-24(18-10-8-17(22)9-11-18)21-5-3-2-4-14-23-21;/h6-13H,2-5,14-15H2,1H3;1H
InChIKeySWJNMMLIRDEKLX-UHFFFAOYSA-N
MW451.79 g/mol
LogP5.59
Rot. Bonds5

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

2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide (PubChem CID 45136017) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
PubChem CID45136017
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC Name2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O2.BrH/c1-26-19-12-6-16(7-13-19)20(25)15-24(18-10-8-17(22)9-11-18)21-5-3-2-4-14-23-21;/h6-13H,2-5,14-15H2,1H3;1H
InChIKeySWJNMMLIRDEKLX-UHFFFAOYSA-N
XLogP5.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751373
1-(4-methoxyphenyl)-2-[3-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751857
1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135935
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
CID 4751477
2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4751481
1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136122
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45135989
1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135947
1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136235
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 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide (CID 45136017) is 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide is Br.COc1ccc(C(=O)CN(C2=NCCCCC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The InChIKey is SWJNMMLIRDEKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2.BrH/c1-26-19-12-6-16(7-13-19)20(25)15-24(18-10-8-17(22)9-11-18)21-5-3-2-4-14-23-21;/h6-13H,2-5,14-15H2,1H3;1H.
What are the key properties of 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide?
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide has a molecular weight of 451.79 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 45136017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).