cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone

C21H31N3O — CID 113079073

IUPACcyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
SMILESCC1CCN(c2ccc(N3CCN(C(=O)C4CCC4)CC3)cc2)CC1
InChIInChI=1S/C21H31N3O/c1-17-9-11-22(12-10-17)19-5-7-20(8-6-19)23-13-15-24(16-14-23)21(25)18-3-2-4-18/h5-8,17-18H,2-4,9-16H2,1H3
InChIKeyLLQPFQAGEFXGSN-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.37
Rot. Bonds3

About cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone

cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone (PubChem CID 113079073) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
PubChem CID113079073
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Namecyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
SMILESCC1CCN(c2ccc(N3CCN(C(=O)C4CCC4)CC3)cc2)CC1
InChIInChI=1S/C21H31N3O/c1-17-9-11-22(12-10-17)19-5-7-20(8-6-19)23-13-15-24(16-14-23)21(25)18-3-2-4-18/h5-8,17-18H,2-4,9-16H2,1H3
InChIKeyLLQPFQAGEFXGSN-UHFFFAOYSA-N
XLogP3.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
cyclobutyl-[4-[4-(diethylamino)phenyl]piperazin-1-yl]methanone
CID 113078868
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393
cyclohexyl-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 113078713
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992
N-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 108987878
N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-1-carboxamide
CID 108987931
4-(4-methylpiperidine-1-carbonyl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidin-2-one
CID 113189924
(4-methylpiperidin-1-yl)-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146160
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
cyclobutyl-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]methanone
CID 53033521
4-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]benzamide
CID 68550560

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone (CID 113079073) is cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone is CC1CCN(c2ccc(N3CCN(C(=O)C4CCC4)CC3)cc2)CC1.
What is the InChIKey of cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone?
The InChIKey is LLQPFQAGEFXGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-17-9-11-22(12-10-17)19-5-7-20(8-6-19)23-13-15-24(16-14-23)21(25)18-3-2-4-18/h5-8,17-18H,2-4,9-16H2,1H3.
What are the key properties of cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone?
cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone has a molecular weight of 341.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 113079073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).