2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile

C19H19N3O3 — CID 126828908

IUPAC2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCOc1cccc(O)c1C(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C19H19N3O3/c1-25-17-8-4-7-16(23)18(17)19(24)22-11-9-21(10-12-22)15-6-3-2-5-14(15)13-20/h2-8,23H,9-12H2,1H3
InChIKeyHCYMCKATDIXYLJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.23
Rot. Bonds3

About 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile

2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 126828908) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile
PubChem CID126828908
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCOc1cccc(O)c1C(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C19H19N3O3/c1-25-17-8-4-7-16(23)18(17)19(24)22-11-9-21(10-12-22)15-6-3-2-5-14(15)13-20/h2-8,23H,9-12H2,1H3
InChIKeyHCYMCKATDIXYLJ-UHFFFAOYSA-N
XLogP2.23
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dihydroxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 113199237
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 3821127
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2741374
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
[4-(2-methoxyphenyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 42153662
(5-hydroxy-3-pyridinyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854337
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 7494641

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile (CID 126828908) is 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile is COc1cccc(O)c1C(=O)N1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is HCYMCKATDIXYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-25-17-8-4-7-16(23)18(17)19(24)22-11-9-21(10-12-22)15-6-3-2-5-14(15)13-20/h2-8,23H,9-12H2,1H3.
What are the key properties of 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile?
2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 337.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 126828908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).