3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile

C18H22N4O — CID 133284861

IUPAC3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile
SMILESCC(C)CCOc1ccc(C(C)Nc2nccnc2C#N)cc1
InChIInChI=1S/C18H22N4O/c1-13(2)8-11-23-16-6-4-15(5-7-16)14(3)22-18-17(12-19)20-9-10-21-18/h4-7,9-10,13-14H,8,11H2,1-3H3,(H,21,22)
InChIKeyUXKPZOPITBXZJA-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.95
Rot. Bonds7

About 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile

3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile (PubChem CID 133284861) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile
PubChem CID133284861
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile
SMILESCC(C)CCOc1ccc(C(C)Nc2nccnc2C#N)cc1
InChIInChI=1S/C18H22N4O/c1-13(2)8-11-23-16-6-4-15(5-7-16)14(3)22-18-17(12-19)20-9-10-21-18/h4-7,9-10,13-14H,8,11H2,1-3H3,(H,21,22)
InChIKeyUXKPZOPITBXZJA-UHFFFAOYSA-N
XLogP3.95
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile (CID 133284861) is 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile is CC(C)CCOc1ccc(C(C)Nc2nccnc2C#N)cc1.
What is the InChIKey of 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile?
The InChIKey is UXKPZOPITBXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13(2)8-11-23-16-6-4-15(5-7-16)14(3)22-18-17(12-19)20-9-10-21-18/h4-7,9-10,13-14H,8,11H2,1-3H3,(H,21,22).
What are the key properties of 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile?
3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-methylbutoxy)phenyl]ethylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).