1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C14H20ClN3O — CID 133335378

IUPAC1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C14H20ClN3O/c1-14(2,3)13(19)18-8-6-17(7-9-18)12-4-5-16-10-11(12)15/h4-5,10H,6-9H2,1-3H3
InChIKeyIIQDBGHGPNJIDT-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.43
Rot. Bonds1

About 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133335378) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133335378
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C14H20ClN3O/c1-14(2,3)13(19)18-8-6-17(7-9-18)12-4-5-16-10-11(12)15/h4-5,10H,6-9H2,1-3H3
InChIKeyIIQDBGHGPNJIDT-UHFFFAOYSA-N
XLogP2.43
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 133335378) is 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2ccncc2Cl)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IIQDBGHGPNJIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-14(2,3)13(19)18-8-6-17(7-9-18)12-4-5-16-10-11(12)15/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 281.79 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133335378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).