3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione

C16H28N2O3 — CID 64901198

IUPAC3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)(C2CC2)N(CCCOC)C1=O
InChIInChI=1S/C16H28N2O3/c1-5-11(2)13-14(19)18(9-6-10-21-4)16(3,12-7-8-12)15(20)17-13/h11-13H,5-10H2,1-4H3,(H,17,20)
InChIKeyJTOQBNOGNZVXES-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.56
Rot. Bonds7

About 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione

3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione (PubChem CID 64901198) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione
PubChem CID64901198
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)(C2CC2)N(CCCOC)C1=O
InChIInChI=1S/C16H28N2O3/c1-5-11(2)13-14(19)18(9-6-10-21-4)16(3,12-7-8-12)15(20)17-13/h11-13H,5-10H2,1-4H3,(H,17,20)
InChIKeyJTOQBNOGNZVXES-UHFFFAOYSA-N
XLogP1.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione (CID 64901198) is 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione is CCC(C)C1NC(=O)C(C)(C2CC2)N(CCCOC)C1=O.
What is the InChIKey of 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione?
The InChIKey is JTOQBNOGNZVXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-11(2)13-14(19)18(9-6-10-21-4)16(3,12-7-8-12)15(20)17-13/h11-13H,5-10H2,1-4H3,(H,17,20).
What are the key properties of 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione?
3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione has a molecular weight of 296.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 64901198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).