1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione

C14H25N3O2 — CID 65281989

IUPAC1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESCC1(C)CCCN(C(=O)C(=O)N2CCNCC2)CC1
InChIInChI=1S/C14H25N3O2/c1-14(2)4-3-8-16(9-5-14)12(18)13(19)17-10-6-15-7-11-17/h15H,3-11H2,1-2H3
InChIKeyRLEQAFBCIRXPFS-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.46
Rot. Bonds

About 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione

1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione (PubChem CID 65281989) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
PubChem CID65281989
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESCC1(C)CCCN(C(=O)C(=O)N2CCNCC2)CC1
InChIInChI=1S/C14H25N3O2/c1-14(2)4-3-8-16(9-5-14)12(18)13(19)17-10-6-15-7-11-17/h15H,3-11H2,1-2H3
InChIKeyRLEQAFBCIRXPFS-UHFFFAOYSA-N
XLogP0.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione (CID 65281989) is 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione is CC1(C)CCCN(C(=O)C(=O)N2CCNCC2)CC1.
What is the InChIKey of 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is RLEQAFBCIRXPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-14(2)4-3-8-16(9-5-14)12(18)13(19)17-10-6-15-7-11-17/h15H,3-11H2,1-2H3.
What are the key properties of 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 267.37 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 65281989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).