4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione

C12H16N4O2 — CID 66068862

IUPAC4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ncccc1CN
InChIInChI=1S/C12H16N4O2/c1-2-9-12(18)15-10(17)7-16(9)11-8(6-13)4-3-5-14-11/h3-5,9H,2,6-7,13H2,1H3,(H,15,17,18)
InChIKeyYBIXAOWNPBVRME-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.22
Rot. Bonds3

About 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione

4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66068862) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione
PubChem CID66068862
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ncccc1CN
InChIInChI=1S/C12H16N4O2/c1-2-9-12(18)15-10(17)7-16(9)11-8(6-13)4-3-5-14-11/h3-5,9H,2,6-7,13H2,1H3,(H,15,17,18)
InChIKeyYBIXAOWNPBVRME-UHFFFAOYSA-N
XLogP-0.22
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione (CID 66068862) is 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ncccc1CN.
What is the InChIKey of 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is YBIXAOWNPBVRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-9-12(18)15-10(17)7-16(9)11-8(6-13)4-3-5-14-11/h3-5,9H,2,6-7,13H2,1H3,(H,15,17,18).
What are the key properties of 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione?
4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 248.29 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).