3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one

C13H18Cl2N4O — CID 119844408

IUPAC3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C13H18Cl2N4O/c1-9(16)6-12(20)18-2-4-19(5-3-18)13-11(15)7-10(14)8-17-13/h7-9H,2-6,16H2,1H3
InChIKeyDPKDGGHDQIJHIY-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.77
Rot. Bonds3

About 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one

3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one (PubChem CID 119844408) has the molecular formula C13H18Cl2N4O and a molecular weight of 317.22 g/mol. Its IUPAC name is 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
PubChem CID119844408
Molecular FormulaC13H18Cl2N4O
Molecular Weight317.22 g/mol
Exact Mass316.09
IUPAC Name3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C13H18Cl2N4O/c1-9(16)6-12(20)18-2-4-19(5-3-18)13-11(15)7-10(14)8-17-13/h7-9H,2-6,16H2,1H3
InChIKeyDPKDGGHDQIJHIY-UHFFFAOYSA-N
XLogP1.77
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one (CID 119844408) is 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one is CC(N)CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The InChIKey is DPKDGGHDQIJHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O/c1-9(16)6-12(20)18-2-4-19(5-3-18)13-11(15)7-10(14)8-17-13/h7-9H,2-6,16H2,1H3.
What are the key properties of 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one has a molecular weight of 317.22 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 119844408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).