(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C16H22ClN3O3 — CID 7166314

IUPAC(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C[C@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O3/c1-11-12(17)4-3-5-13(11)18-15(21)10-14(16(22)23)20-8-6-19(2)7-9-20/h3-5,14H,6-10H2,1-2H3,(H,18,21)(H,22,23)/t14-/m1/s1
InChIKeyHCAAXHBRWLBYAF-CQSZACIVSA-N
MW339.82 g/mol
LogP1.68
Rot. Bonds5

About (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 7166314) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID7166314
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C[C@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O3/c1-11-12(17)4-3-5-13(11)18-15(21)10-14(16(22)23)20-8-6-19(2)7-9-20/h3-5,14H,6-10H2,1-2H3,(H,18,21)(H,22,23)/t14-/m1/s1
InChIKeyHCAAXHBRWLBYAF-CQSZACIVSA-N
XLogP1.68
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.68
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
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711129
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
(2R)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591841
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591839
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 45000333
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
CID 171154314
3-acetamido-N-(3-chloro-2-methylphenyl)-3-phenylpropanamide
CID 17401242

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 7166314) is (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is Cc1c(Cl)cccc1NC(=O)C[C@H](C(=O)O)N1CCN(C)CC1.
What is the InChIKey of (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is HCAAXHBRWLBYAF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-11-12(17)4-3-5-13(11)18-15(21)10-14(16(22)23)20-8-6-19(2)7-9-20/h3-5,14H,6-10H2,1-2H3,(H,18,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 339.82 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 7166314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).