(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C16H23N3O3 — CID 7421951

IUPAC(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)C[C@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/t14-/m1/s1
InChIKeyFXCIFSPPXCAQMC-CQSZACIVSA-N
MW305.38 g/mol
LogP1.02
Rot. Bonds5

About (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 7421951) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID7421951
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)C[C@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/t14-/m1/s1
InChIKeyFXCIFSPPXCAQMC-CQSZACIVSA-N
XLogP1.02
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7166314
(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422227
4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18581210
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
N-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944390
(3R)-N-(2-methylphenyl)-3-phenylbutanamide
CID 7946569
(3R)-3-acetamido-N-(2-methylphenyl)-3-phenylpropanamide
CID 2599103
3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115295
(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591412
2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62310905
N-(2-methylphenyl)propanamide;molecular hydrogen
CID 143153627

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 7421951) is (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is Cc1ccccc1NC(=O)C[C@H](C(=O)O)N1CCN(C)CC1.
What is the InChIKey of (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is FXCIFSPPXCAQMC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 305.38 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 7421951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).