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

C17H22ClN3O4 — CID 95389358

IUPAC(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
SMILESCC(=O)N1CCN(C[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1
InChIInChI=1S/C17H22ClN3O4/c1-12(22)21-8-6-20(7-9-21)11-13(17(24)25)10-16(23)19-15-4-2-14(18)3-5-15/h2-5,13H,6-11H2,1H3,(H,19,23)(H,24,25)/t13-/m1/s1
InChIKeyHKYYQZBGXYSXGP-CYBMUJFWSA-N
MW367.83 g/mol
LogP1.53
Rot. Bonds6

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

(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid (PubChem CID 95389358) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
PubChem CID95389358
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
SMILESCC(=O)N1CCN(C[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1
InChIInChI=1S/C17H22ClN3O4/c1-12(22)21-8-6-20(7-9-21)11-13(17(24)25)10-16(23)19-15-4-2-14(18)3-5-15/h2-5,13H,6-11H2,1H3,(H,19,23)(H,24,25)/t13-/m1/s1
InChIKeyHKYYQZBGXYSXGP-CYBMUJFWSA-N
XLogP1.53
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
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
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
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-(3-methoxyanilino)-4-oxobutanoic acid
CID 52996918
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid (CID 95389358) is (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid is CC(=O)N1CCN(C[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid?
The InChIKey is HKYYQZBGXYSXGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-12(22)21-8-6-20(7-9-21)11-13(17(24)25)10-16(23)19-15-4-2-14(18)3-5-15/h2-5,13H,6-11H2,1H3,(H,19,23)(H,24,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid?
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid has a molecular weight of 367.83 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 95389358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).