3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide

C22H25BrClN3O3 — CID 17117952

IUPAC3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc1Br
InChIInChI=1S/C22H25BrClN3O3/c1-3-21(28)27-11-9-26(10-12-27)19-7-6-16(14-18(19)24)25-22(29)15-5-8-20(30-4-2)17(23)13-15/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,25,29)
InChIKeyOIXLLHQQXSQNHV-UHFFFAOYSA-N
MW494.82 g/mol
LogP4.81
Rot. Bonds6

About 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide

3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide (PubChem CID 17117952) has the molecular formula C22H25BrClN3O3 and a molecular weight of 494.82 g/mol. Its IUPAC name is 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
PubChem CID17117952
Molecular FormulaC22H25BrClN3O3
Molecular Weight494.82 g/mol
Exact Mass493.08
IUPAC Name3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc1Br
InChIInChI=1S/C22H25BrClN3O3/c1-3-21(28)27-11-9-26(10-12-27)19-7-6-16(14-18(19)24)25-22(29)15-5-8-20(30-4-2)17(23)13-15/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,25,29)
InChIKeyOIXLLHQQXSQNHV-UHFFFAOYSA-N
XLogP4.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.82
LogP ≤ 54.81
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

3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 2975568
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 3161523
3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 3947551
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
3-bromo-N-(3-chloro-4-piperidin-1-ylphenyl)-4-methoxybenzamide
CID 3922164
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116440
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573
3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 2212911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide (CID 17117952) is 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide?
The InChIKey is OIXLLHQQXSQNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O3/c1-3-21(28)27-11-9-26(10-12-27)19-7-6-16(14-18(19)24)25-22(29)15-5-8-20(30-4-2)17(23)13-15/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,25,29).
What are the key properties of 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide?
3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide has a molecular weight of 494.82 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide is sourced from PubChem (CID 17117952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).