4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C15H20BrN3O3 — CID 16823545

IUPAC4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2ccccc2Br)C(=O)O)CC1
InChIInChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-5-3-2-4-11(12)16/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyGYSJZICYVTYMAA-UHFFFAOYSA-N
MW370.25 g/mol
LogP1.48
Rot. Bonds5

About 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 16823545) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID16823545
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Name4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2ccccc2Br)C(=O)O)CC1
InChIInChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-5-3-2-4-11(12)16/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyGYSJZICYVTYMAA-UHFFFAOYSA-N
XLogP1.48
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 16823545) is 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is CN1CCN(C(CC(=O)Nc2ccccc2Br)C(=O)O)CC1.
What is the InChIKey of 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is GYSJZICYVTYMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-5-3-2-4-11(12)16/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 370.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 16823545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).