1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one

C21H30ClN3O2 — CID 119754539

IUPAC1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1)C1CCCNC1
InChIInChI=1S/C21H30ClN3O2/c1-16(18-6-4-8-23-15-18)13-20(26)24-9-11-25(12-10-24)21(27)14-17-5-2-3-7-19(17)22/h2-3,5,7,16,18,23H,4,6,8-15H2,1H3
InChIKeyTXFOZOQRUJMDEL-UHFFFAOYSA-N
MW391.94 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one

1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one (PubChem CID 119754539) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
PubChem CID119754539
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1)C1CCCNC1
InChIInChI=1S/C21H30ClN3O2/c1-16(18-6-4-8-23-15-18)13-20(26)24-9-11-25(12-10-24)21(27)14-17-5-2-3-7-19(17)22/h2-3,5,7,16,18,23H,4,6,8-15H2,1H3
InChIKeyTXFOZOQRUJMDEL-UHFFFAOYSA-N
XLogP2.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one with MolForge

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Related Compounds

1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119399409
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119724457
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119828393
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
1-(4-cyclobutylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119887175
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one
CID 81043728

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one (CID 119754539) is 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one is CC(CC(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1)C1CCCNC1.
What is the InChIKey of 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The InChIKey is TXFOZOQRUJMDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-16(18-6-4-8-23-15-18)13-20(26)24-9-11-25(12-10-24)21(27)14-17-5-2-3-7-19(17)22/h2-3,5,7,16,18,23H,4,6,8-15H2,1H3.
What are the key properties of 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one has a molecular weight of 391.94 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119754539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).