(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone

C13H18FN3O — CID 115764496

IUPAC(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
SMILESCCN1CCN(C(=O)c2ccncc2F)CC1C
InChIInChI=1S/C13H18FN3O/c1-3-16-6-7-17(9-10(16)2)13(18)11-4-5-15-8-12(11)14/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyROCRQBCWMYYFRN-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.39
Rot. Bonds2

About (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone

(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone (PubChem CID 115764496) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
PubChem CID115764496
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
SMILESCCN1CCN(C(=O)c2ccncc2F)CC1C
InChIInChI=1S/C13H18FN3O/c1-3-16-6-7-17(9-10(16)2)13(18)11-4-5-15-8-12(11)14/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyROCRQBCWMYYFRN-UHFFFAOYSA-N
XLogP1.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 105070126
[4-(ethylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 81241066
(3-fluoro-4-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 115646202
[3-(diethylamino)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 115661606
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
7-(3-fluoropyridine-4-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 113252183
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115646200
(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
(4-ethyl-3-methylpiperazin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299105
(4-butan-2-ylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105066571
(3-amino-5-methylpiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 79994306

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone (CID 115764496) is (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone is CCN1CCN(C(=O)c2ccncc2F)CC1C.
What is the InChIKey of (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is ROCRQBCWMYYFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-3-16-6-7-17(9-10(16)2)13(18)11-4-5-15-8-12(11)14/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone?
(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 251.30 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 115764496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).