3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide

C22H25BrClN3O3 — CID 2975568

IUPAC3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1Br
InChIInChI=1S/C22H25BrClN3O3/c1-3-21(28)27-11-9-26(10-12-27)19-7-6-16(24)14-18(19)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)
InChIKeyLQAJOUNBLWIKKZ-UHFFFAOYSA-N
MW494.82 g/mol
LogP4.81
Rot. Bonds6

About 3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide

3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide (PubChem CID 2975568) has the molecular formula C22H25BrClN3O3 and a molecular weight of 494.82 g/mol. Its IUPAC name is 3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
PubChem CID2975568
Molecular FormulaC22H25BrClN3O3
Molecular Weight494.82 g/mol
Exact Mass493.08
IUPAC Name3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1Br
InChIInChI=1S/C22H25BrClN3O3/c1-3-21(28)27-11-9-26(10-12-27)19-7-6-16(24)14-18(19)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)
InChIKeyLQAJOUNBLWIKKZ-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

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Related Compounds

3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 17117952
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 3526541
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 35355595
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 2212911
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 3161523
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
CID 17066135
3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067330
3-bromo-4-ethoxy-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 4201717
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide (CID 2975568) is 3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1Br.
What is the InChIKey of 3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide?
The InChIKey is LQAJOUNBLWIKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O3/c1-3-21(28)27-11-9-26(10-12-27)19-7-6-16(24)14-18(19)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-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide?
3-bromo-N-[5-chloro-2-(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-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide is sourced from PubChem (CID 2975568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).