1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione

C23H35N3O2 — CID 108965457

IUPAC1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCCCCC3)CC2)c1C
InChIInChI=1S/C23H35N3O2/c1-18-10-9-11-20(19(18)2)24-14-16-26(17-15-24)22(28)23(3,4)21(27)25-12-7-5-6-8-13-25/h9-11H,5-8,12-17H2,1-4H3
InChIKeyPTIYBLXEMPLTAS-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.38
Rot. Bonds3

About 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione

1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione (PubChem CID 108965457) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
PubChem CID108965457
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCCCCC3)CC2)c1C
InChIInChI=1S/C23H35N3O2/c1-18-10-9-11-20(19(18)2)24-14-16-26(17-15-24)22(28)23(3,4)21(27)25-12-7-5-6-8-13-25/h9-11H,5-8,12-17H2,1-4H3
InChIKeyPTIYBLXEMPLTAS-UHFFFAOYSA-N
XLogP3.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
CID 108965462
azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 108978812
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione
CID 108958783
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108965460
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
CID 108963666
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione?
The IUPAC name of 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione (CID 108965457) is 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione is Cc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCCCCC3)CC2)c1C.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione?
The InChIKey is PTIYBLXEMPLTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-18-10-9-11-20(19(18)2)24-14-16-26(17-15-24)22(28)23(3,4)21(27)25-12-7-5-6-8-13-25/h9-11H,5-8,12-17H2,1-4H3.
What are the key properties of 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione?
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione has a molecular weight of 385.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione is sourced from PubChem (CID 108965457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).