1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione

C22H30ClN3O2 — CID 108528998

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C22H30ClN3O2/c1-21(2)12-18-13-22(3,14-21)15-26(18)20(28)19(27)25-9-7-24(8-10-25)17-6-4-5-16(23)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3
InChIKeySMBJXNMCSCDCAQ-UHFFFAOYSA-N
MW403.95 g/mol
LogP3.42
Rot. Bonds1

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione (PubChem CID 108528998) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
PubChem CID108528998
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C22H30ClN3O2/c1-21(2)12-18-13-22(3,14-21)15-26(18)20(28)19(27)25-9-7-24(8-10-25)17-6-4-5-16(23)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3
InChIKeySMBJXNMCSCDCAQ-UHFFFAOYSA-N
XLogP3.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione with MolForge

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Related Compounds

(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108524936
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 108518852
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1,3,3-trimethyl-N,N-diphenyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5130823
N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108518983

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione (CID 108528998) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione is CC1(C)CC2CC(C)(CN2C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione?
The InChIKey is SMBJXNMCSCDCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-21(2)12-18-13-22(3,14-21)15-26(18)20(28)19(27)25-9-7-24(8-10-25)17-6-4-5-16(23)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione has a molecular weight of 403.95 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione is sourced from PubChem (CID 108528998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).