4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one

C19H29N3O4 — CID 23345030

IUPAC4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CNC(=O)C2)cc1OC(C)C(O)CN1CCNCC1
InChIInChI=1S/C19H29N3O4/c1-13(16(23)12-22-7-5-20-6-8-22)26-18-9-14(3-4-17(18)25-2)15-10-19(24)21-11-15/h3-4,9,13,15-16,20,23H,5-8,10-12H2,1-2H3,(H,21,24)
InChIKeyGBWRLLJDOYJGNE-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.33
Rot. Bonds7

About 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one

4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one (PubChem CID 23345030) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one
PubChem CID23345030
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CNC(=O)C2)cc1OC(C)C(O)CN1CCNCC1
InChIInChI=1S/C19H29N3O4/c1-13(16(23)12-22-7-5-20-6-8-22)26-18-9-14(3-4-17(18)25-2)15-10-19(24)21-11-15/h3-4,9,13,15-16,20,23H,5-8,10-12H2,1-2H3,(H,21,24)
InChIKeyGBWRLLJDOYJGNE-UHFFFAOYSA-N
XLogP0.33
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one (CID 23345030) is 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one is COc1ccc(C2CNC(=O)C2)cc1OC(C)C(O)CN1CCNCC1.
What is the InChIKey of 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is GBWRLLJDOYJGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13(16(23)12-22-7-5-20-6-8-22)26-18-9-14(3-4-17(18)25-2)15-10-19(24)21-11-15/h3-4,9,13,15-16,20,23H,5-8,10-12H2,1-2H3,(H,21,24).
What are the key properties of 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one?
4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 363.46 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxy-4-piperazin-1-ylbutan-2-yl)oxy-4-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 23345030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).