3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid

C16H23N3O3 — CID 134069440

IUPAC3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESCN(C(=O)CN1CCN(CCC(=O)O)CC1)c1ccccc1
InChIInChI=1S/C16H23N3O3/c1-17(14-5-3-2-4-6-14)15(20)13-19-11-9-18(10-12-19)8-7-16(21)22/h2-6H,7-13H2,1H3,(H,21,22)
InChIKeySRBSJXDSILLEJN-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.74
Rot. Bonds6

About 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid

3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid (PubChem CID 134069440) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid
PubChem CID134069440
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESCN(C(=O)CN1CCN(CCC(=O)O)CC1)c1ccccc1
InChIInChI=1S/C16H23N3O3/c1-17(14-5-3-2-4-6-14)15(20)13-19-11-9-18(10-12-19)8-7-16(21)22/h2-6H,7-13H2,1H3,(H,21,22)
InChIKeySRBSJXDSILLEJN-UHFFFAOYSA-N
XLogP0.74
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 110856844
N-methyl-N-phenyl-3-piperidin-1-ylpropanamide
CID 110688340
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 44768291
N-methyl-3-(4-methylpiperidin-1-yl)-N-phenylpropanamide
CID 109014553
N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-phenylsulfanylphenyl)acetamide
CID 12734396
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 3856985
N-methyl-N-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 70321883
2-(4-formylpiperidin-1-yl)-N-methyl-N-phenylacetamide
CID 62656804
N-methyl-N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 78808493
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methyl-N-phenylpropanamide
CID 109029653
3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43397033
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 4818731

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid (CID 134069440) is 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid is CN(C(=O)CN1CCN(CCC(=O)O)CC1)c1ccccc1.
What is the InChIKey of 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The InChIKey is SRBSJXDSILLEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-17(14-5-3-2-4-6-14)15(20)13-19-11-9-18(10-12-19)8-7-16(21)22/h2-6H,7-13H2,1H3,(H,21,22).
What are the key properties of 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid has a molecular weight of 305.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 134069440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).