5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one

C22H34N2O2 — CID 166101181

IUPAC5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one
SMILESCCC(C)CCCC(=O)N1CCN(c2ccc(C(=O)C(C)C)cc2)CC1
InChIInChI=1S/C22H34N2O2/c1-5-18(4)7-6-8-21(25)24-15-13-23(14-16-24)20-11-9-19(10-12-20)22(26)17(2)3/h9-12,17-18H,5-8,13-16H2,1-4H3
InChIKeyKPYHNZXNZUDJSR-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.39
Rot. Bonds8

About 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one

5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one (PubChem CID 166101181) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one
PubChem CID166101181
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one
SMILESCCC(C)CCCC(=O)N1CCN(c2ccc(C(=O)C(C)C)cc2)CC1
InChIInChI=1S/C22H34N2O2/c1-5-18(4)7-6-8-21(25)24-15-13-23(14-16-24)20-11-9-19(10-12-20)22(26)17(2)3/h9-12,17-18H,5-8,13-16H2,1-4H3
InChIKeyKPYHNZXNZUDJSR-UHFFFAOYSA-N
XLogP4.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-[4-(4-propanoylphenyl)piperazin-1-yl]hexan-1-one
CID 172566025
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 112763089
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]pentan-1-one
CID 113078817
ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one
CID 143059130

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one?
The IUPAC name of 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one (CID 166101181) is 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one?
The canonical SMILES for 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one is CCC(C)CCCC(=O)N1CCN(c2ccc(C(=O)C(C)C)cc2)CC1.
What is the InChIKey of 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one?
The InChIKey is KPYHNZXNZUDJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-5-18(4)7-6-8-21(25)24-15-13-23(14-16-24)20-11-9-19(10-12-20)22(26)17(2)3/h9-12,17-18H,5-8,13-16H2,1-4H3.
What are the key properties of 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one?
5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one has a molecular weight of 358.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 166101181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).