3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid

C18H25N3O4 — CID 138001729

IUPAC3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid
SMILESCCN1CCN(C(=O)Cc2ccc(NC(=O)C(C)C(=O)O)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-3-20-8-10-21(11-9-20)16(22)12-14-4-6-15(7-5-14)19-17(23)13(2)18(24)25/h4-7,13H,3,8-12H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyCWUQATFBBHDSLK-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.05
Rot. Bonds6

About 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid

3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid (PubChem CID 138001729) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid
PubChem CID138001729
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid
SMILESCCN1CCN(C(=O)Cc2ccc(NC(=O)C(C)C(=O)O)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-3-20-8-10-21(11-9-20)16(22)12-14-4-6-15(7-5-14)19-17(23)13(2)18(24)25/h4-7,13H,3,8-12H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyCWUQATFBBHDSLK-UHFFFAOYSA-N
XLogP1.05
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]propanamide
CID 119860866
2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]butanamide
CID 46455504
2-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110766836
3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride
CID 120504393
1-(4-ethylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771210
1-(4-ethylpiperazin-1-yl)-2-(4-phenoxyphenyl)ethanone
CID 110768049
N-[4-[(1-ethylpiperidin-4-yl)amino]phenyl]-2-methylpropanamide
CID 43683732
N-[4-(aminomethyl)phenyl]-2-(4-ethylpiperazin-1-yl)propanamide
CID 16789447
N-[4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109017571
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31150970
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 17459284

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid (CID 138001729) is 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid is CCN1CCN(C(=O)Cc2ccc(NC(=O)C(C)C(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is CWUQATFBBHDSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-20-8-10-21(11-9-20)16(22)12-14-4-6-15(7-5-14)19-17(23)13(2)18(24)25/h4-7,13H,3,8-12H2,1-2H3,(H,19,23)(H,24,25).
What are the key properties of 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid?
3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 138001729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).