1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione

C16H21N3O2 — CID 117463866

IUPAC1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione
SMILESCN1CC(=O)N(c2cccc(C3(C)CCCN3)c2)CC1=O
InChIInChI=1S/C16H21N3O2/c1-16(7-4-8-17-16)12-5-3-6-13(9-12)19-11-14(20)18(2)10-15(19)21/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3
InChIKeyBQMHVPKSAXYBMT-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.09
Rot. Bonds2

About 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione

1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione (PubChem CID 117463866) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione
PubChem CID117463866
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione
SMILESCN1CC(=O)N(c2cccc(C3(C)CCCN3)c2)CC1=O
InChIInChI=1S/C16H21N3O2/c1-16(7-4-8-17-16)12-5-3-6-13(9-12)19-11-14(20)18(2)10-15(19)21/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3
InChIKeyBQMHVPKSAXYBMT-UHFFFAOYSA-N
XLogP1.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione?
The IUPAC name of 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione (CID 117463866) is 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione.
What is the SMILES notation for 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione?
The canonical SMILES for 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione is CN1CC(=O)N(c2cccc(C3(C)CCCN3)c2)CC1=O.
What is the InChIKey of 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione?
The InChIKey is BQMHVPKSAXYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(7-4-8-17-16)12-5-3-6-13(9-12)19-11-14(20)18(2)10-15(19)21/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3.
What are the key properties of 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione?
1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione has a molecular weight of 287.36 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(2-methylpyrrolidin-2-yl)phenyl]piperazine-2,5-dione is sourced from PubChem (CID 117463866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).