6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine

C28H36N4O3 — CID 11408926

IUPAC6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine
SMILESCCCC(Nc1cncc(-c2ccc(OCCCN3CCOCC3)c(OC)c2)n1)c1ccccc1
InChIInChI=1S/C28H36N4O3/c1-3-8-24(22-9-5-4-6-10-22)30-28-21-29-20-25(31-28)23-11-12-26(27(19-23)33-2)35-16-7-13-32-14-17-34-18-15-32/h4-6,9-12,19-21,24H,3,7-8,13-18H2,1-2H3,(H,30,31)
InChIKeyWWKJRBHJBFGLIR-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.21
Rot. Bonds12

About 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine

6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine (PubChem CID 11408926) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine
PubChem CID11408926
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine
SMILESCCCC(Nc1cncc(-c2ccc(OCCCN3CCOCC3)c(OC)c2)n1)c1ccccc1
InChIInChI=1S/C28H36N4O3/c1-3-8-24(22-9-5-4-6-10-22)30-28-21-29-20-25(31-28)23-11-12-26(27(19-23)33-2)35-16-7-13-32-14-17-34-18-15-32/h4-6,9-12,19-21,24H,3,7-8,13-18H2,1-2H3,(H,30,31)
InChIKeyWWKJRBHJBFGLIR-UHFFFAOYSA-N
XLogP5.21
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine?
The IUPAC name of 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine (CID 11408926) is 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine.
What is the SMILES notation for 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine?
The canonical SMILES for 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine is CCCC(Nc1cncc(-c2ccc(OCCCN3CCOCC3)c(OC)c2)n1)c1ccccc1.
What is the InChIKey of 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine?
The InChIKey is WWKJRBHJBFGLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-3-8-24(22-9-5-4-6-10-22)30-28-21-29-20-25(31-28)23-11-12-26(27(19-23)33-2)35-16-7-13-32-14-17-34-18-15-32/h4-6,9-12,19-21,24H,3,7-8,13-18H2,1-2H3,(H,30,31).
What are the key properties of 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine?
6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine has a molecular weight of 476.62 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-N-(1-phenylbutyl)pyrazin-2-amine is sourced from PubChem (CID 11408926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).