3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione

C12H22N2O2 — CID 167418954

IUPAC3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione
SMILESCNC1C(=O)C(=O)C1NCCCC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-12(2,3)6-5-7-14-9-8(13-4)10(15)11(9)16/h8-9,13-14H,5-7H2,1-4H3
InChIKeyCUKVUHQYHCCISC-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.51
Rot. Bonds5

About 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione

3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione (PubChem CID 167418954) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione.

Molecular Properties

Compound Name3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione
PubChem CID167418954
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione
SMILESCNC1C(=O)C(=O)C1NCCCC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-12(2,3)6-5-7-14-9-8(13-4)10(15)11(9)16/h8-9,13-14H,5-7H2,1-4H3
InChIKeyCUKVUHQYHCCISC-UHFFFAOYSA-N
XLogP0.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-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 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione?
The IUPAC name of 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione (CID 167418954) is 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione.
What is the SMILES notation for 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione?
The canonical SMILES for 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione is CNC1C(=O)C(=O)C1NCCCC(C)(C)C.
What is the InChIKey of 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione?
The InChIKey is CUKVUHQYHCCISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)6-5-7-14-9-8(13-4)10(15)11(9)16/h8-9,13-14H,5-7H2,1-4H3.
What are the key properties of 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione?
3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione has a molecular weight of 226.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione is sourced from PubChem (CID 167418954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).