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

C15H20BrN3O3 — CID 18581210

IUPAC4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2ccc(Br)cc2)C(=O)O)CC1
InChIInChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyCOZOTGDTSMHHHS-UHFFFAOYSA-N
MW370.25 g/mol
LogP1.48
Rot. Bonds5

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

4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 18581210) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is 4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID18581210
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Name4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2ccc(Br)cc2)C(=O)O)CC1
InChIInChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyCOZOTGDTSMHHHS-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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Related Compounds

(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7421951
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591412
(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7166314
4-(4-methoxyanilino)-2-morpholin-4-yl-4-oxobutanoic acid
CID 2955982
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
N-(4-bromophenyl)-3-piperazin-1-ylbutanamide
CID 84606772
N-(4-bromophenyl)-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 34773243
N-(4-bromophenyl)-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343215
N-(4-ethylphenyl)-3-(4-methylpiperazin-1-yl)-3-phenylpropanamide
CID 169109522
(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 2650282
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 4969700

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 18581210) is 4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is CN1CCN(C(CC(=O)Nc2ccc(Br)cc2)C(=O)O)CC1.
What is the InChIKey of 4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is COZOTGDTSMHHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
4-(4-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-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 18581210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).