3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile

C20H18N4O — CID 133284293

IUPAC3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Nc1cccc(COCCc2ccccc2)c1
InChIInChI=1S/C20H18N4O/c21-14-19-20(23-11-10-22-19)24-18-8-4-7-17(13-18)15-25-12-9-16-5-2-1-3-6-16/h1-8,10-11,13H,9,12,15H2,(H,23,24)
InChIKeySMCMQZJYTFKHCZ-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.85
Rot. Bonds7

About 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile

3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile (PubChem CID 133284293) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile
PubChem CID133284293
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Nc1cccc(COCCc2ccccc2)c1
InChIInChI=1S/C20H18N4O/c21-14-19-20(23-11-10-22-19)24-18-8-4-7-17(13-18)15-25-12-9-16-5-2-1-3-6-16/h1-8,10-11,13H,9,12,15H2,(H,23,24)
InChIKeySMCMQZJYTFKHCZ-UHFFFAOYSA-N
XLogP3.85
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile (CID 133284293) is 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile is N#Cc1nccnc1Nc1cccc(COCCc2ccccc2)c1.
What is the InChIKey of 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile?
The InChIKey is SMCMQZJYTFKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c21-14-19-20(23-11-10-22-19)24-18-8-4-7-17(13-18)15-25-12-9-16-5-2-1-3-6-16/h1-8,10-11,13H,9,12,15H2,(H,23,24).
What are the key properties of 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile?
3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).