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

C20H21BrClN3O3 — CID 17111799

IUPACN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1
InChIInChI=1S/C20H21BrClN3O3/c1-13(26)24-7-9-25(10-8-24)18-5-4-15(12-17(18)22)23-20(27)16-11-14(21)3-6-19(16)28-2/h3-6,11-12H,7-10H2,1-2H3,(H,23,27)
InChIKeyGQGMEEBMYMKSOX-UHFFFAOYSA-N
MW466.76 g/mol
LogP4.03
Rot. Bonds4

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

N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide (PubChem CID 17111799) has the molecular formula C20H21BrClN3O3 and a molecular weight of 466.76 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide
PubChem CID17111799
Molecular FormulaC20H21BrClN3O3
Molecular Weight466.76 g/mol
Exact Mass465.05
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1
InChIInChI=1S/C20H21BrClN3O3/c1-13(26)24-7-9-25(10-8-24)18-5-4-15(12-17(18)22)23-20(27)16-11-14(21)3-6-19(16)28-2/h3-6,11-12H,7-10H2,1-2H3,(H,23,27)
InChIKeyGQGMEEBMYMKSOX-UHFFFAOYSA-N
XLogP4.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 43914254
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 1007459
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
5-bromo-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318017
5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 43914598
5-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-2-methoxybenzamide
CID 9320508
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide
CID 17319284
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
CID 3161538
5-chloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17118184
5-bromo-N-[3-[(5-bromo-2-chlorobenzoyl)amino]-4-methoxyphenyl]-2-chlorobenzamide
CID 3910940
N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-bromo-2-chlorobenzamide
CID 1259192

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide (CID 17111799) is N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide?
The InChIKey is GQGMEEBMYMKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O3/c1-13(26)24-7-9-25(10-8-24)18-5-4-15(12-17(18)22)23-20(27)16-11-14(21)3-6-19(16)28-2/h3-6,11-12H,7-10H2,1-2H3,(H,23,27).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide?
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide has a molecular weight of 466.76 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide is sourced from PubChem (CID 17111799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).