2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide

C20H23BrClN3O2 — CID 30862093

IUPAC2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc(OC)ccc2Br)CC1
InChIInChI=1S/C20H23BrClN3O2/c1-3-24-8-10-25(11-9-24)19-7-4-14(22)12-18(19)23-20(26)16-13-15(27-2)5-6-17(16)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)
InChIKeySQVHKZXZAZJJCE-UHFFFAOYSA-N
MW452.78 g/mol
LogP4.51
Rot. Bonds5

About 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide

2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide (PubChem CID 30862093) has the molecular formula C20H23BrClN3O2 and a molecular weight of 452.78 g/mol. Its IUPAC name is 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide
PubChem CID30862093
Molecular FormulaC20H23BrClN3O2
Molecular Weight452.78 g/mol
Exact Mass451.07
IUPAC Name2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc(OC)ccc2Br)CC1
InChIInChI=1S/C20H23BrClN3O2/c1-3-24-8-10-25(11-9-24)19-7-4-14(22)12-18(19)23-20(26)16-13-15(27-2)5-6-17(16)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)
InChIKeySQVHKZXZAZJJCE-UHFFFAOYSA-N
XLogP4.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.78
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide (CID 30862093) is 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide is CCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc(OC)ccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide?
The InChIKey is SQVHKZXZAZJJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN3O2/c1-3-24-8-10-25(11-9-24)19-7-4-14(22)12-18(19)23-20(26)16-13-15(27-2)5-6-17(16)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26).
What are the key properties of 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide?
2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide has a molecular weight of 452.78 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 30862093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).