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

C38H37N3O3 — CID 46853696

IUPACN-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1CC1CCCC1
InChIInChI=1S/C38H37N3O3/c42-37(24-29-15-19-33(20-16-29)43-26-30-11-3-1-4-12-30)41-38-35(23-28-9-7-8-10-28)40-36(25-39-38)32-17-21-34(22-18-32)44-27-31-13-5-2-6-14-31/h1-6,11-22,25,28H,7-10,23-24,26-27H2,(H,39,41,42)
InChIKeyKCLWLQHMTWIXKM-UHFFFAOYSA-N
MW583.73 g/mol
LogP8.22
Rot. Bonds12

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

N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide (PubChem CID 46853696) has the molecular formula C38H37N3O3 and a molecular weight of 583.73 g/mol. Its IUPAC name is N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
PubChem CID46853696
Molecular FormulaC38H37N3O3
Molecular Weight583.73 g/mol
Exact Mass583.28
IUPAC NameN-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1CC1CCCC1
InChIInChI=1S/C38H37N3O3/c42-37(24-29-15-19-33(20-16-29)43-26-30-11-3-1-4-12-30)41-38-35(23-28-9-7-8-10-28)40-36(25-39-38)32-17-21-34(22-18-32)44-27-31-13-5-2-6-14-31/h1-6,11-22,25,28H,7-10,23-24,26-27H2,(H,39,41,42)
InChIKeyKCLWLQHMTWIXKM-UHFFFAOYSA-N
XLogP8.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 58.22
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-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide (CID 46853696) is N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide is O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1CC1CCCC1.
What is the InChIKey of N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is KCLWLQHMTWIXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O3/c42-37(24-29-15-19-33(20-16-29)43-26-30-11-3-1-4-12-30)41-38-35(23-28-9-7-8-10-28)40-36(25-39-38)32-17-21-34(22-18-32)44-27-31-13-5-2-6-14-31/h1-6,11-22,25,28H,7-10,23-24,26-27H2,(H,39,41,42).
What are the key properties of N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide?
N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 583.73 g/mol, XLogP of 8.22, 12 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-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 46853696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).