2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile

C17H24N4O2 — CID 71979464

IUPAC2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCCOc1cccnc1C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C17H24N4O2/c1-4-23-15-6-5-7-19-16(15)17(22)21-10-8-20(9-11-21)14(12-18)13(2)3/h5-7,13-14H,4,8-11H2,1-3H3
InChIKeyWBBYMUUBESFCNK-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.79
Rot. Bonds5

About 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile

2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 71979464) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
PubChem CID71979464
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCCOc1cccnc1C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C17H24N4O2/c1-4-23-15-6-5-7-19-16(15)17(22)21-10-8-20(9-11-21)14(12-18)13(2)3/h5-7,13-14H,4,8-11H2,1-3H3
InChIKeyWBBYMUUBESFCNK-UHFFFAOYSA-N
XLogP1.79
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-ethoxy-2-pyridinyl)-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone
CID 71979423
2-[4-(3-methylpyridine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 63337428
(3-ethoxy-2-pyridinyl)-[4-(N-methylanilino)piperidin-1-yl]methanone
CID 71979487
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 166227834
(3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile
CID 94498277
(3-ethoxy-2-pyridinyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 71863399
(2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile
CID 97030708
3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile
CID 56585856
2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585853
3-ethoxypyridine-2-carbonyl chloride
CID 142800977
(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 96570073
2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71975374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile (CID 71979464) is 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile is CCOc1cccnc1C(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is WBBYMUUBESFCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-23-15-6-5-7-19-16(15)17(22)21-10-8-20(9-11-21)14(12-18)13(2)3/h5-7,13-14H,4,8-11H2,1-3H3.
What are the key properties of 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 316.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 71979464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).