2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid

C12H23N3O3 — CID 43397406

IUPAC2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCCN(CC)C(=O)CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-15(4-2)11(16)9-13-5-7-14(8-6-13)10-12(17)18/h3-10H2,1-2H3,(H,17,18)
InChIKeySXWNSMRBMGFTIW-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.44
Rot. Bonds6

About 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid

2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid (PubChem CID 43397406) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
PubChem CID43397406
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCCN(CC)C(=O)CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-15(4-2)11(16)9-13-5-7-14(8-6-13)10-12(17)18/h3-10H2,1-2H3,(H,17,18)
InChIKeySXWNSMRBMGFTIW-UHFFFAOYSA-N
XLogP-0.44
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]-N,N-diethylacetamide
CID 14434735
3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43397033
2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 156905096
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 62822911
1-[2-(diethylamino)-2-oxoethyl]-4-methylpiperidine-4-carboxylic acid
CID 63125037
2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
CID 134552153
1-[2-(diethylamino)-2-oxoethyl]-4-ethylpiperidine-4-carboxylic acid
CID 55176812
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[(2-amino-2-oxoethyl)-ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 103103574
N,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide;oxalic acid
CID 651792
2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521865
N,N-diethyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963518

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid (CID 43397406) is 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid is CCN(CC)C(=O)CN1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The InChIKey is SXWNSMRBMGFTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-15(4-2)11(16)9-13-5-7-14(8-6-13)10-12(17)18/h3-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of -0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43397406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).