1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione

C15H19N3O2 — CID 117436099

IUPAC1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(c2ccccc2CC2(N)CC2)C(=O)C1=O
InChIInChI=1S/C15H19N3O2/c1-17-8-9-18(14(20)13(17)19)12-5-3-2-4-11(12)10-15(16)6-7-15/h2-5H,6-10,16H2,1H3
InChIKeyRNDKJEWAIIKCLK-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.53
Rot. Bonds3

About 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione

1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione (PubChem CID 117436099) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione
PubChem CID117436099
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(c2ccccc2CC2(N)CC2)C(=O)C1=O
InChIInChI=1S/C15H19N3O2/c1-17-8-9-18(14(20)13(17)19)12-5-3-2-4-11(12)10-15(16)6-7-15/h2-5H,6-10,16H2,1H3
InChIKeyRNDKJEWAIIKCLK-UHFFFAOYSA-N
XLogP0.53
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione (CID 117436099) is 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione is CN1CCN(c2ccccc2CC2(N)CC2)C(=O)C1=O.
What is the InChIKey of 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione?
The InChIKey is RNDKJEWAIIKCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17-8-9-18(14(20)13(17)19)12-5-3-2-4-11(12)10-15(16)6-7-15/h2-5H,6-10,16H2,1H3.
What are the key properties of 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione?
1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione has a molecular weight of 273.34 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 117436099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).