2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride

C20H20ClN3O2 — CID 175498974

IUPAC2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/C20H19N3O2.ClH/c21-13-15-4-2-1-3-14(15)11-19-17-6-5-16(12-18(17)20(24)25-19)23-9-7-22-8-10-23;/h1-6,12,19,22H,7-11H2;1H
InChIKeyKMVZDTDSCDUFQQ-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.84
Rot. Bonds3

About 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride

2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride (PubChem CID 175498974) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride
PubChem CID175498974
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/C20H19N3O2.ClH/c21-13-15-4-2-1-3-14(15)11-19-17-6-5-16(12-18(17)20(24)25-19)23-9-7-22-8-10-23;/h1-6,12,19,22H,7-11H2;1H
InChIKeyKMVZDTDSCDUFQQ-UHFFFAOYSA-N
XLogP2.84
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride (CID 175498974) is 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21.
What is the InChIKey of 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride?
The InChIKey is KMVZDTDSCDUFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.ClH/c21-13-15-4-2-1-3-14(15)11-19-17-6-5-16(12-18(17)20(24)25-19)23-9-7-22-8-10-23;/h1-6,12,19,22H,7-11H2;1H.
What are the key properties of 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride?
2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-5-piperazin-1-yl-1H-2-benzofuran-1-yl)methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 175498974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).