1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone

C14H27N3O2 — CID 110876657

IUPAC1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCCC1(N2CCN(C)CC2)CCN(C(=O)COC)C1
InChIInChI=1S/C14H27N3O2/c1-4-14(17-9-7-15(2)8-10-17)5-6-16(12-14)13(18)11-19-3/h4-12H2,1-3H3
InChIKeyAESPDUQRQOBKOF-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.26
Rot. Bonds4

About 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone

1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 110876657) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID110876657
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCCC1(N2CCN(C)CC2)CCN(C(=O)COC)C1
InChIInChI=1S/C14H27N3O2/c1-4-14(17-9-7-15(2)8-10-17)5-6-16(12-14)13(18)11-19-3/h4-12H2,1-3H3
InChIKeyAESPDUQRQOBKOF-UHFFFAOYSA-N
XLogP0.26
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone (CID 110876657) is 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone is CCC1(N2CCN(C)CC2)CCN(C(=O)COC)C1.
What is the InChIKey of 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The InChIKey is AESPDUQRQOBKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-4-14(17-9-7-15(2)8-10-17)5-6-16(12-14)13(18)11-19-3/h4-12H2,1-3H3.
What are the key properties of 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 269.39 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 110876657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).