1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one

C18H28N4O2 — CID 110611606

IUPAC1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
SMILESCN(C)CCC(=O)N1CCN(C(=O)CCCc2cccnc2)CC1
InChIInChI=1S/C18H28N4O2/c1-20(2)10-8-18(24)22-13-11-21(12-14-22)17(23)7-3-5-16-6-4-9-19-15-16/h4,6,9,15H,3,5,7-8,10-14H2,1-2H3
InChIKeyFGQPTGKVGDDGJP-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.03
Rot. Bonds7

About 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one

1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one (PubChem CID 110611606) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
PubChem CID110611606
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
SMILESCN(C)CCC(=O)N1CCN(C(=O)CCCc2cccnc2)CC1
InChIInChI=1S/C18H28N4O2/c1-20(2)10-8-18(24)22-13-11-21(12-14-22)17(23)7-3-5-16-6-4-9-19-15-16/h4,6,9,15H,3,5,7-8,10-14H2,1-2H3
InChIKeyFGQPTGKVGDDGJP-UHFFFAOYSA-N
XLogP1.03
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)propyl]-4-pyridin-3-ylbutanamide
CID 110408294
1-[4-[3-(3-fluorophenyl)propyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110608671
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113120425
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 110611599
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
4-phenyl-1-(4-pyridin-3-yloxypiperidin-1-yl)butan-1-one
CID 71801294
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110610624
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
1-[3-(ethoxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110610379
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113139886

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one?
The IUPAC name of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one (CID 110611606) is 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one?
The canonical SMILES for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one is CN(C)CCC(=O)N1CCN(C(=O)CCCc2cccnc2)CC1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one?
The InChIKey is FGQPTGKVGDDGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-20(2)10-8-18(24)22-13-11-21(12-14-22)17(23)7-3-5-16-6-4-9-19-15-16/h4,6,9,15H,3,5,7-8,10-14H2,1-2H3.
What are the key properties of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one?
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one has a molecular weight of 332.45 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 110611606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).