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

C19H17N3O4 — CID 70714476

IUPAC2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c(O)c1
InChIInChI=1S/C19H17N3O4/c1-26-14-6-7-15(17(23)10-14)19(25)21-8-9-22(18(24)12-21)16-5-3-2-4-13(16)11-20/h2-7,10,23H,8-9,12H2,1H3
InChIKeyDHFNRMLXIVSQTC-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.76
Rot. Bonds3

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

2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 70714476) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
PubChem CID70714476
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c(O)c1
InChIInChI=1S/C19H17N3O4/c1-26-14-6-7-15(17(23)10-14)19(25)21-8-9-22(18(24)12-21)16-5-3-2-4-13(16)11-20/h2-7,10,23H,8-9,12H2,1H3
InChIKeyDHFNRMLXIVSQTC-UHFFFAOYSA-N
XLogP1.76
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile (CID 70714476) is 2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile is COc1ccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c(O)c1.
What is the InChIKey of 2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is DHFNRMLXIVSQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-14-6-7-15(17(23)10-14)19(25)21-8-9-22(18(24)12-21)16-5-3-2-4-13(16)11-20/h2-7,10,23H,8-9,12H2,1H3.
What are the key properties of 2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile?
2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 351.36 g/mol, XLogP of 1.76, 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-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 70714476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).