N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide

C26H31N3O — CID 101152388

IUPACN-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide
SMILESCCCCCCCC(=O)Nc1ncc(-c2ccc(C)cc2)nc1Cc1ccccc1
InChIInChI=1S/C26H31N3O/c1-3-4-5-6-10-13-25(30)29-26-23(18-21-11-8-7-9-12-21)28-24(19-27-26)22-16-14-20(2)15-17-22/h7-9,11-12,14-17,19H,3-6,10,13,18H2,1-2H3,(H,27,29,30)
InChIKeyZGKVMMMDKAXLOC-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.34
Rot. Bonds10

About N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide

N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide (PubChem CID 101152388) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide.

Molecular Properties

Compound NameN-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide
PubChem CID101152388
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC NameN-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide
SMILESCCCCCCCC(=O)Nc1ncc(-c2ccc(C)cc2)nc1Cc1ccccc1
InChIInChI=1S/C26H31N3O/c1-3-4-5-6-10-13-25(30)29-26-23(18-21-11-8-7-9-12-21)28-24(19-27-26)22-16-14-20(2)15-17-22/h7-9,11-12,14-17,19H,3-6,10,13,18H2,1-2H3,(H,27,29,30)
InChIKeyZGKVMMMDKAXLOC-UHFFFAOYSA-N
XLogP6.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide?
The IUPAC name of N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide (CID 101152388) is N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide.
What is the SMILES notation for N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide?
The canonical SMILES for N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide is CCCCCCCC(=O)Nc1ncc(-c2ccc(C)cc2)nc1Cc1ccccc1.
What is the InChIKey of N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide?
The InChIKey is ZGKVMMMDKAXLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-3-4-5-6-10-13-25(30)29-26-23(18-21-11-8-7-9-12-21)28-24(19-27-26)22-16-14-20(2)15-17-22/h7-9,11-12,14-17,19H,3-6,10,13,18H2,1-2H3,(H,27,29,30).
What are the key properties of N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide?
N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide has a molecular weight of 401.55 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide is sourced from PubChem (CID 101152388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).