3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one

C16H31N3O — CID 140912295

IUPAC3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CN2CCNCC2)CC1
InChIInChI=1S/C16H31N3O/c1-16(2,3)12-15(20)19-8-4-14(5-9-19)13-18-10-6-17-7-11-18/h14,17H,4-13H2,1-3H3
InChIKeyUGRBDEDEGVYMFZ-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.57
Rot. Bonds3

About 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one (PubChem CID 140912295) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one
PubChem CID140912295
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CN2CCNCC2)CC1
InChIInChI=1S/C16H31N3O/c1-16(2,3)12-15(20)19-8-4-14(5-9-19)13-18-10-6-17-7-11-18/h14,17H,4-13H2,1-3H3
InChIKeyUGRBDEDEGVYMFZ-UHFFFAOYSA-N
XLogP1.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one (CID 140912295) is 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC(CN2CCNCC2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one?
The InChIKey is UGRBDEDEGVYMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(2,3)12-15(20)19-8-4-14(5-9-19)13-18-10-6-17-7-11-18/h14,17H,4-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one has a molecular weight of 281.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 140912295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).