N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide

C25H27N3O3 — CID 136625269

IUPACN-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide
SMILESO=C(CC1CCCCC1)Nc1ncc(-c2ccc(O)c(O)c2)nc1Cc1ccccc1
InChIInChI=1S/C25H27N3O3/c29-22-12-11-19(15-23(22)30)21-16-26-25(20(27-21)13-17-7-3-1-4-8-17)28-24(31)14-18-9-5-2-6-10-18/h1,3-4,7-8,11-12,15-16,18,29-30H,2,5-6,9-10,13-14H2,(H,26,28,31)
InChIKeyPWBQBZPQWUSFLT-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.05
Rot. Bonds6

About N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide

N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide (PubChem CID 136625269) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide
PubChem CID136625269
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide
SMILESO=C(CC1CCCCC1)Nc1ncc(-c2ccc(O)c(O)c2)nc1Cc1ccccc1
InChIInChI=1S/C25H27N3O3/c29-22-12-11-19(15-23(22)30)21-16-26-25(20(27-21)13-17-7-3-1-4-8-17)28-24(31)14-18-9-5-2-6-10-18/h1,3-4,7-8,11-12,15-16,18,29-30H,2,5-6,9-10,13-14H2,(H,26,28,31)
InChIKeyPWBQBZPQWUSFLT-UHFFFAOYSA-N
XLogP5.05
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide?
The IUPAC name of N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide (CID 136625269) is N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide?
The canonical SMILES for N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide is O=C(CC1CCCCC1)Nc1ncc(-c2ccc(O)c(O)c2)nc1Cc1ccccc1.
What is the InChIKey of N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide?
The InChIKey is PWBQBZPQWUSFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-22-12-11-19(15-23(22)30)21-16-26-25(20(27-21)13-17-7-3-1-4-8-17)28-24(31)14-18-9-5-2-6-10-18/h1,3-4,7-8,11-12,15-16,18,29-30H,2,5-6,9-10,13-14H2,(H,26,28,31).
What are the key properties of N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide?
N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide has a molecular weight of 417.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-(3,4-dihydroxyphenyl)pyrazin-2-yl]-2-cyclohexylacetamide is sourced from PubChem (CID 136625269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).