4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C16H22ClN3O4 — CID 16803555

IUPAC4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O4/c1-19-5-7-20(8-6-19)13(16(22)23)10-15(21)18-12-9-11(17)3-4-14(12)24-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJWRLEHSKLVJRGH-UHFFFAOYSA-N
MW355.82 g/mol
LogP1.38
Rot. Bonds6

About 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 16803555) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID16803555
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O4/c1-19-5-7-20(8-6-19)13(16(22)23)10-15(21)18-12-9-11(17)3-4-14(12)24-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJWRLEHSKLVJRGH-UHFFFAOYSA-N
XLogP1.38
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7421951
1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)urea
CID 971253
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109008899
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18858489
N-(5-chloro-2-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968068
3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914076
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352698
4-(2,5-dichloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid
CID 3377027

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 16803555) is 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is COc1ccc(Cl)cc1NC(=O)CC(C(=O)O)N1CCN(C)CC1.
What is the InChIKey of 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is JWRLEHSKLVJRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-19-5-7-20(8-6-19)13(16(22)23)10-15(21)18-12-9-11(17)3-4-14(12)24-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 355.82 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 16803555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).