1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one

C14H27N3O — CID 176576087

IUPAC1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one
SMILESCCC(=O)CN1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C14H27N3O/c1-2-14(18)12-17-9-7-16(8-10-17)11-13-3-5-15-6-4-13/h13,15H,2-12H2,1H3
InChIKeyRCSBWUUJBURWOQ-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.58
Rot. Bonds5

About 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one

1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one (PubChem CID 176576087) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one
PubChem CID176576087
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one
SMILESCCC(=O)CN1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C14H27N3O/c1-2-14(18)12-17-9-7-16(8-10-17)11-13-3-5-15-6-4-13/h13,15H,2-12H2,1H3
InChIKeyRCSBWUUJBURWOQ-UHFFFAOYSA-N
XLogP0.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one?
The IUPAC name of 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one (CID 176576087) is 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one.
What is the SMILES notation for 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one?
The canonical SMILES for 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one is CCC(=O)CN1CCN(CC2CCNCC2)CC1.
What is the InChIKey of 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one?
The InChIKey is RCSBWUUJBURWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-2-14(18)12-17-9-7-16(8-10-17)11-13-3-5-15-6-4-13/h13,15H,2-12H2,1H3.
What are the key properties of 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one?
1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one has a molecular weight of 253.39 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one is sourced from PubChem (CID 176576087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).