3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile

C20H23N5O — CID 11256583

IUPAC3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile
SMILESCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIInChI=1S/C20H23N5O/c1-26-23-19(18-6-4-5-17(15-18)16-21)8-10-24-11-13-25(14-12-24)20-7-2-3-9-22-20/h2-7,9,15H,8,10-14H2,1H3/b23-19+
InChIKeyLUUFOYDIFHDVPM-FCDQGJHFSA-N
MW349.44 g/mol
LogP2.52
Rot. Bonds6

About 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile

3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile (PubChem CID 11256583) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile
PubChem CID11256583
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile
SMILESCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIInChI=1S/C20H23N5O/c1-26-23-19(18-6-4-5-17(15-18)16-21)8-10-24-11-13-25(14-12-24)20-7-2-3-9-22-20/h2-7,9,15H,8,10-14H2,1H3/b23-19+
InChIKeyLUUFOYDIFHDVPM-FCDQGJHFSA-N
XLogP2.52
TPSA64.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile?
The IUPAC name of 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile (CID 11256583) is 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile.
What is the SMILES notation for 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile?
The canonical SMILES for 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile is CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile?
The InChIKey is LUUFOYDIFHDVPM-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H23N5O/c1-26-23-19(18-6-4-5-17(15-18)16-21)8-10-24-11-13-25(14-12-24)20-7-2-3-9-22-20/h2-7,9,15H,8,10-14H2,1H3/b23-19+.
What are the key properties of 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile?
3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile has a molecular weight of 349.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-methoxy-C-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbonimidoyl]benzonitrile is sourced from PubChem (CID 11256583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).