3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile

C14H17ClN4O2 — CID 117054781

IUPAC3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCCN(C(=O)CCCCl)C1
InChIInChI=1S/C14H17ClN4O2/c15-5-1-4-13(20)19-8-2-3-11(10-19)21-14-12(9-16)17-6-7-18-14/h6-7,11H,1-5,8,10H2
InChIKeyBNHSRYJTZHOFBE-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.74
Rot. Bonds5

About 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 117054781) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID117054781
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCCN(C(=O)CCCCl)C1
InChIInChI=1S/C14H17ClN4O2/c15-5-1-4-13(20)19-8-2-3-11(10-19)21-14-12(9-16)17-6-7-18-14/h6-7,11H,1-5,8,10H2
InChIKeyBNHSRYJTZHOFBE-UHFFFAOYSA-N
XLogP1.74
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-pyrrol-1-ylacetyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628030
3-(1-butanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636477
3-[1-(5-phenylpentanoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636668
3-(1-propanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636478
3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628045
3-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627990
3-[(3S)-1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649784
3-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636451
3-[(3R)-1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649641
3-[(3S)-1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649655
3-[(3S)-1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650696
3-[(3S)-1-(3-cyanobenzoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650587

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile (CID 117054781) is 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1OC1CCCN(C(=O)CCCCl)C1.
What is the InChIKey of 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is BNHSRYJTZHOFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c15-5-1-4-13(20)19-8-2-3-11(10-19)21-14-12(9-16)17-6-7-18-14/h6-7,11H,1-5,8,10H2.
What are the key properties of 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 308.77 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobutanoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 117054781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).