3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one

C16H24N2O4 — CID 70775372

IUPAC3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1Cc1cc(=O)c(OC)co1
InChIInChI=1S/C16H24N2O4/c1-4-5-6-13-16(20)17(2)7-8-18(13)10-12-9-14(19)15(21-3)11-22-12/h9,11,13H,4-8,10H2,1-3H3
InChIKeyMVZMBQDCSMKGIK-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.48
Rot. Bonds6

About 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one

3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one (PubChem CID 70775372) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one
PubChem CID70775372
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1Cc1cc(=O)c(OC)co1
InChIInChI=1S/C16H24N2O4/c1-4-5-6-13-16(20)17(2)7-8-18(13)10-12-9-14(19)15(21-3)11-22-12/h9,11,13H,4-8,10H2,1-3H3
InChIKeyMVZMBQDCSMKGIK-UHFFFAOYSA-N
XLogP1.48
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one?
The IUPAC name of 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one (CID 70775372) is 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one is CCCCC1C(=O)N(C)CCN1Cc1cc(=O)c(OC)co1.
What is the InChIKey of 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one?
The InChIKey is MVZMBQDCSMKGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-5-6-13-16(20)17(2)7-8-18(13)10-12-9-14(19)15(21-3)11-22-12/h9,11,13H,4-8,10H2,1-3H3.
What are the key properties of 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one?
3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one has a molecular weight of 308.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 70775372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).