2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile

C24H28N4O2 — CID 56970863

IUPAC2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
SMILESCNc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIInChI=1S/C24H28N4O2/c1-26-23-15-19(2-4-20(23)16-25)7-9-28-12-10-27(11-13-28)8-6-18-3-5-22-21(14-18)17-30-24(22)29/h2-5,14-15,26H,6-13,17H2,1H3
InChIKeyAMKWVRGTVQDBBV-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.67
Rot. Bonds7

About 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile

2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile (PubChem CID 56970863) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
PubChem CID56970863
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
SMILESCNc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIInChI=1S/C24H28N4O2/c1-26-23-15-19(2-4-20(23)16-25)7-9-28-12-10-27(11-13-28)8-6-18-3-5-22-21(14-18)17-30-24(22)29/h2-5,14-15,26H,6-13,17H2,1H3
InChIKeyAMKWVRGTVQDBBV-UHFFFAOYSA-N
XLogP2.67
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile (CID 56970863) is 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile is CNc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N.
What is the InChIKey of 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is AMKWVRGTVQDBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-26-23-15-19(2-4-20(23)16-25)7-9-28-12-10-27(11-13-28)8-6-18-3-5-22-21(14-18)17-30-24(22)29/h2-5,14-15,26H,6-13,17H2,1H3.
What are the key properties of 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile?
2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 404.51 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 56970863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).