2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid

C15H21N3O3 — CID 62310082

IUPAC2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C15H21N3O3/c1-12(15(20)21)18-9-7-17(8-10-18)11-14(19)16-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,16,19)(H,20,21)
InChIKeyDNQOGNSNHAZBHF-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.72
Rot. Bonds5

About 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid

2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid (PubChem CID 62310082) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
PubChem CID62310082
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C15H21N3O3/c1-12(15(20)21)18-9-7-17(8-10-18)11-14(19)16-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,16,19)(H,20,21)
InChIKeyDNQOGNSNHAZBHF-UHFFFAOYSA-N
XLogP0.72
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-1-yl]-N-phenylacetamide
CID 31691823
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78836771
N-phenyl-2-[4-(4-phenylbutan-2-yl)piperazin-1-yl]acetamide
CID 55917102
(2R)-2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30723875
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(2,4-dimethylphenyl)propanamide
CID 51334142
(2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide
CID 31694438
(2R)-2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51631928
2-[4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 31691698
N-(4-bromophenyl)-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 34773243
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30628505
(2R)-N-benzyl-N-methyl-2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30738921

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid (CID 62310082) is 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(CC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid?
The InChIKey is DNQOGNSNHAZBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12(15(20)21)18-9-7-17(8-10-18)11-14(19)16-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid?
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62310082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).