N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide

C28H33N3O3 — CID 46853670

IUPACN-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(CC(=O)Nc2ncc(-c3ccc(OCC)cc3)nc2CC2CCCC2)cc1
InChIInChI=1S/C28H33N3O3/c1-3-33-23-13-9-21(10-14-23)18-27(32)31-28-25(17-20-7-5-6-8-20)30-26(19-29-28)22-11-15-24(16-12-22)34-4-2/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,29,31,32)
InChIKeyITKBNQSCOHJKDX-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.85
Rot. Bonds10

About N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide

N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide (PubChem CID 46853670) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide
PubChem CID46853670
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(CC(=O)Nc2ncc(-c3ccc(OCC)cc3)nc2CC2CCCC2)cc1
InChIInChI=1S/C28H33N3O3/c1-3-33-23-13-9-21(10-14-23)18-27(32)31-28-25(17-20-7-5-6-8-20)30-26(19-29-28)22-11-15-24(16-12-22)34-4-2/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,29,31,32)
InChIKeyITKBNQSCOHJKDX-UHFFFAOYSA-N
XLogP5.85
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide?
The IUPAC name of N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide (CID 46853670) is N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide?
The canonical SMILES for N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide is CCOc1ccc(CC(=O)Nc2ncc(-c3ccc(OCC)cc3)nc2CC2CCCC2)cc1.
What is the InChIKey of N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide?
The InChIKey is ITKBNQSCOHJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-3-33-23-13-9-21(10-14-23)18-27(32)31-28-25(17-20-7-5-6-8-20)30-26(19-29-28)22-11-15-24(16-12-22)34-4-2/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,29,31,32).
What are the key properties of N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide?
N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopentylmethyl)-5-(4-ethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 46853670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).