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

C20H21BrCl2N2O — CID 45135999

IUPAC1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCCC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O.BrH/c21-16-7-5-15(6-8-16)19(25)14-24(18-11-9-17(22)10-12-18)20-4-2-1-3-13-23-20;/h5-12H,1-4,13-14H2;1H
InChIKeyJOVXQCNXVDWJMV-UHFFFAOYSA-N
MW456.21 g/mol
LogP6.23
Rot. Bonds4

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

1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide (PubChem CID 45135999) has the molecular formula C20H21BrCl2N2O and a molecular weight of 456.21 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
PubChem CID45135999
Molecular FormulaC20H21BrCl2N2O
Molecular Weight456.21 g/mol
Exact Mass454.02
IUPAC Name1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCCC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O.BrH/c21-16-7-5-15(6-8-16)19(25)14-24(18-11-9-17(22)10-12-18)20-4-2-1-3-13-23-20;/h5-12H,1-4,13-14H2;1H
InChIKeyJOVXQCNXVDWJMV-UHFFFAOYSA-N
XLogP6.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.21
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
1-(4-chlorophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135935
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135968
1-(4-bromophenyl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136248
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
1-(4-methoxyphenyl)-2-[3-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751857
2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4750932
1-(2,4-dimethylphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136102
1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135947
2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-phenylethanone
CID 4751842

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide (CID 45135999) is 1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide is Br.O=C(CN(C1=NCCCCC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The InChIKey is JOVXQCNXVDWJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O.BrH/c21-16-7-5-15(6-8-16)19(25)14-24(18-11-9-17(22)10-12-18)20-4-2-1-3-13-23-20;/h5-12H,1-4,13-14H2;1H.
What are the key properties of 1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide has a molecular weight of 456.21 g/mol, XLogP of 6.23, 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-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45135999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).