N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide

C21H23BrClN3O3 — CID 17177028

IUPACN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H23BrClN3O3/c1-13-11-15(22)12-16(20(13)29-3)21(28)24-18-6-4-5-17(23)19(18)26-9-7-25(8-10-26)14(2)27/h4-6,11-12H,7-10H2,1-3H3,(H,24,28)
InChIKeyXSBAYCKQAXLRKL-UHFFFAOYSA-N
MW480.79 g/mol
LogP4.34
Rot. Bonds4

About N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide

N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide (PubChem CID 17177028) has the molecular formula C21H23BrClN3O3 and a molecular weight of 480.79 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
PubChem CID17177028
Molecular FormulaC21H23BrClN3O3
Molecular Weight480.79 g/mol
Exact Mass479.06
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H23BrClN3O3/c1-13-11-15(22)12-16(20(13)29-3)21(28)24-18-6-4-5-17(23)19(18)26-9-7-25(8-10-26)14(2)27/h4-6,11-12H,7-10H2,1-3H3,(H,24,28)
InChIKeyXSBAYCKQAXLRKL-UHFFFAOYSA-N
XLogP4.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.79
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 17066233
5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 43913812
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromonaphthalene-1-carboxamide
CID 17177061
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-3-methoxynaphthalene-2-carboxamide
CID 17177063
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-bromobenzamide
CID 17176995
5-bromo-2-methoxy-3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 17111779
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 17314197
4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066195
5-bromo-2-methoxy-N-(2-methoxyphenyl)-3-methylbenzamide
CID 3550371
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]butanamide
CID 17018500
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-bromo-2-chlorobenzamide
CID 1259192

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide (CID 17177028) is N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The InChIKey is XSBAYCKQAXLRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3/c1-13-11-15(22)12-16(20(13)29-3)21(28)24-18-6-4-5-17(23)19(18)26-9-7-25(8-10-26)14(2)27/h4-6,11-12H,7-10H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide?
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide has a molecular weight of 480.79 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17177028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).