1-(4-methoxybenzoyl)piperazine-2-carbonitrile

C13H15N3O2 — CID 79085900

IUPAC1-(4-methoxybenzoyl)piperazine-2-carbonitrile
SMILESCOc1ccc(C(=O)N2CCNCC2C#N)cc1
InChIInChI=1S/C13H15N3O2/c1-18-12-4-2-10(3-5-12)13(17)16-7-6-15-9-11(16)8-14/h2-5,11,15H,6-7,9H2,1H3
InChIKeyWQZVOTHPZBNKCA-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.63
Rot. Bonds2

About 1-(4-methoxybenzoyl)piperazine-2-carbonitrile

1-(4-methoxybenzoyl)piperazine-2-carbonitrile (PubChem CID 79085900) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-methoxybenzoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxybenzoyl)piperazine-2-carbonitrile
PubChem CID79085900
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(4-methoxybenzoyl)piperazine-2-carbonitrile
SMILESCOc1ccc(C(=O)N2CCNCC2C#N)cc1
InChIInChI=1S/C13H15N3O2/c1-18-12-4-2-10(3-5-12)13(17)16-7-6-15-9-11(16)8-14/h2-5,11,15H,6-7,9H2,1H3
InChIKeyWQZVOTHPZBNKCA-UHFFFAOYSA-N
XLogP0.63
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylbenzoyl)piperazine-2-carbonitrile
CID 79085258
1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79086554
methyl 1-(4-methoxybenzoyl)piperazine-2-carboxylate
CID 78454906
1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile
CID 79086259
1-(2-methoxypyridine-3-carbonyl)piperazine-2-carbonitrile
CID 79086365
(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
CID 82244652
methyl 2-cyanopiperazine-1-carboxylate
CID 79091281
1-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazine-2-carbonitrile
CID 79086360
1-(quinoline-6-carbonyl)piperazine-2-carbonitrile
CID 79086471
1-(2-oxo-1,3-dihydroindole-6-carbonyl)piperazine-2-carbonitrile
CID 102711618
1-(3-chlorothiophene-2-carbonyl)piperazine-2-carbonitrile
CID 80642611
3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one
CID 126766989

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybenzoyl)piperazine-2-carbonitrile?
The IUPAC name of 1-(4-methoxybenzoyl)piperazine-2-carbonitrile (CID 79085900) is 1-(4-methoxybenzoyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(4-methoxybenzoyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(4-methoxybenzoyl)piperazine-2-carbonitrile is COc1ccc(C(=O)N2CCNCC2C#N)cc1.
What is the InChIKey of 1-(4-methoxybenzoyl)piperazine-2-carbonitrile?
The InChIKey is WQZVOTHPZBNKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-12-4-2-10(3-5-12)13(17)16-7-6-15-9-11(16)8-14/h2-5,11,15H,6-7,9H2,1H3.
What are the key properties of 1-(4-methoxybenzoyl)piperazine-2-carbonitrile?
1-(4-methoxybenzoyl)piperazine-2-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybenzoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 79085900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).