2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one

C16H25N3O — CID 110460739

IUPAC2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one
SMILESCC(c1ccncc1)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H25N3O/c1-13(14-5-7-17-8-6-14)18-9-11-19(12-10-18)15(20)16(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyNWRFEPZOHABEMF-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.33
Rot. Bonds2

About 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one (PubChem CID 110460739) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one
PubChem CID110460739
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one
SMILESCC(c1ccncc1)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H25N3O/c1-13(14-5-7-17-8-6-14)18-9-11-19(12-10-18)15(20)16(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyNWRFEPZOHABEMF-UHFFFAOYSA-N
XLogP2.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one (CID 110460739) is 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one is CC(c1ccncc1)N1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is NWRFEPZOHABEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(14-5-7-17-8-6-14)18-9-11-19(12-10-18)15(20)16(2,3)4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 275.40 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110460739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).