(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid

C16H22ClN3O3 — CID 95389490

IUPAC(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
SMILESCN1CCN(C[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1
InChIInChI=1S/C16H22ClN3O3/c1-19-6-8-20(9-7-19)11-12(16(22)23)10-15(21)18-14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,18,21)(H,22,23)/t12-/m1/s1
InChIKeyNQCSVXMAVOQXNU-GFCCVEGCSA-N
MW339.82 g/mol
LogP1.62
Rot. Bonds6

About (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid

(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid (PubChem CID 95389490) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
PubChem CID95389490
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
SMILESCN1CCN(C[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1
InChIInChI=1S/C16H22ClN3O3/c1-19-6-8-20(9-7-19)11-12(16(22)23)10-15(21)18-14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,18,21)(H,22,23)/t12-/m1/s1
InChIKeyNQCSVXMAVOQXNU-GFCCVEGCSA-N
XLogP1.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 52996810
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389324
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid (CID 95389490) is (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid is CN1CCN(C[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1.
What is the InChIKey of (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The InChIKey is NQCSVXMAVOQXNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-19-6-8-20(9-7-19)11-12(16(22)23)10-15(21)18-14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,18,21)(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid has a molecular weight of 339.82 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 95389490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).