5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide

C27H28BrN3O3 — CID 26158208

IUPAC5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide
SMILESCN1CCN(C(=O)c2cccc(NC(=O)c3cc(Br)ccc3OCCc3ccccc3)c2)CC1
InChIInChI=1S/C27H28BrN3O3/c1-30-13-15-31(16-14-30)27(33)21-8-5-9-23(18-21)29-26(32)24-19-22(28)10-11-25(24)34-17-12-20-6-3-2-4-7-20/h2-11,18-19H,12-17H2,1H3,(H,29,32)
InChIKeyMQKWSKOIAGZVOZ-UHFFFAOYSA-N
MW522.44 g/mol
LogP4.71
Rot. Bonds7

About 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide (PubChem CID 26158208) has the molecular formula C27H28BrN3O3 and a molecular weight of 522.44 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide
PubChem CID26158208
Molecular FormulaC27H28BrN3O3
Molecular Weight522.44 g/mol
Exact Mass521.13
IUPAC Name5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide
SMILESCN1CCN(C(=O)c2cccc(NC(=O)c3cc(Br)ccc3OCCc3ccccc3)c2)CC1
InChIInChI=1S/C27H28BrN3O3/c1-30-13-15-31(16-14-30)27(33)21-8-5-9-23(18-21)29-26(32)24-19-22(28)10-11-25(24)34-17-12-20-6-3-2-4-7-20/h2-11,18-19H,12-17H2,1H3,(H,29,32)
InChIKeyMQKWSKOIAGZVOZ-UHFFFAOYSA-N
XLogP4.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205900
5-bromo-N-[3-(dimethylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17231903
5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 26161701
5-bromo-N-[3-(diethylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17194642
5-bromo-N-(3-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17098212
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
CID 17204640
5-bromo-N-[3-(furan-2-ylmethylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17200032
5-bromo-2-methoxy-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142257
5-bromo-2-(2-phenylethoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086780
2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158103
3-[(5-bromo-2-ethoxybenzoyl)amino]benzoic acid
CID 1026604

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide (CID 26158208) is 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide is CN1CCN(C(=O)c2cccc(NC(=O)c3cc(Br)ccc3OCCc3ccccc3)c2)CC1.
What is the InChIKey of 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is MQKWSKOIAGZVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3/c1-30-13-15-31(16-14-30)27(33)21-8-5-9-23(18-21)29-26(32)24-19-22(28)10-11-25(24)34-17-12-20-6-3-2-4-7-20/h2-11,18-19H,12-17H2,1H3,(H,29,32).
What are the key properties of 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 522.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 26158208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).