2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid

C14H18Cl2N4O3 — CID 119906280

IUPAC2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2N4O3/c1-18(9-13(22)23)8-12(21)19-2-4-20(5-3-19)14-11(16)6-10(15)7-17-14/h6-7H,2-5,8-9H2,1H3,(H,22,23)
InChIKeyLAJIAHDXYBKURK-UHFFFAOYSA-N
MW361.23 g/mol
LogP1.05
Rot. Bonds5

About 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid

2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid (PubChem CID 119906280) has the molecular formula C14H18Cl2N4O3 and a molecular weight of 361.23 g/mol. Its IUPAC name is 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
PubChem CID119906280
Molecular FormulaC14H18Cl2N4O3
Molecular Weight361.23 g/mol
Exact Mass360.08
IUPAC Name2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2N4O3/c1-18(9-13(22)23)8-12(21)19-2-4-20(5-3-19)14-11(16)6-10(15)7-17-14/h6-7H,2-5,8-9H2,1H3,(H,22,23)
InChIKeyLAJIAHDXYBKURK-UHFFFAOYSA-N
XLogP1.05
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid (CID 119906280) is 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid is CN(CC(=O)O)CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is LAJIAHDXYBKURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4O3/c1-18(9-13(22)23)8-12(21)19-2-4-20(5-3-19)14-11(16)6-10(15)7-17-14/h6-7H,2-5,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid?
2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 361.23 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 119906280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).