2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid

C21H24BrN3O3 — CID 50782463

IUPAC2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
SMILESCCCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C21H24BrN3O3/c1-2-9-24-10-12-25(13-11-24)17-7-8-19(18(14-17)21(27)28)23-20(26)15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3,(H,23,26)(H,27,28)
InChIKeyMPMCGRHFRXTOPF-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.93
Rot. Bonds6

About 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid

2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid (PubChem CID 50782463) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
PubChem CID50782463
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
SMILESCCCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C21H24BrN3O3/c1-2-9-24-10-12-25(13-11-24)17-7-8-19(18(14-17)21(27)28)23-20(26)15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3,(H,23,26)(H,27,28)
InChIKeyMPMCGRHFRXTOPF-UHFFFAOYSA-N
XLogP3.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
CID 50781901
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
CID 50782033
2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781865
2-[(4-fluorobenzoyl)amino]-5-(4-methylpiperidin-1-yl)benzoic acid
CID 50782697
2-[(4-bromobenzoyl)amino]-5-chlorobenzoic acid
CID 9320346
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
5-bromo-2-[(4-propoxybenzoyl)amino]benzoic acid
CID 2258349
2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50781900

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid (CID 50782463) is 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid is CCCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid?
The InChIKey is MPMCGRHFRXTOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-2-9-24-10-12-25(13-11-24)17-7-8-19(18(14-17)21(27)28)23-20(26)15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid?
2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid has a molecular weight of 446.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50782463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).