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

C39H39N3O3 — CID 46853695

IUPACN-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1CC1CCCCC1
InChIInChI=1S/C39H39N3O3/c43-38(25-30-16-20-34(21-17-30)44-27-31-12-6-2-7-13-31)42-39-36(24-29-10-4-1-5-11-29)41-37(26-40-39)33-18-22-35(23-19-33)45-28-32-14-8-3-9-15-32/h2-3,6-9,12-23,26,29H,1,4-5,10-11,24-25,27-28H2,(H,40,42,43)
InChIKeyCAGSKODHLDAPMJ-UHFFFAOYSA-N
MW597.76 g/mol
LogP8.61
Rot. Bonds12

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

N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide (PubChem CID 46853695) has the molecular formula C39H39N3O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
PubChem CID46853695
Molecular FormulaC39H39N3O3
Molecular Weight597.76 g/mol
Exact Mass597.30
IUPAC NameN-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1CC1CCCCC1
InChIInChI=1S/C39H39N3O3/c43-38(25-30-16-20-34(21-17-30)44-27-31-12-6-2-7-13-31)42-39-36(24-29-10-4-1-5-11-29)41-37(26-40-39)33-18-22-35(23-19-33)45-28-32-14-8-3-9-15-32/h2-3,6-9,12-23,26,29H,1,4-5,10-11,24-25,27-28H2,(H,40,42,43)
InChIKeyCAGSKODHLDAPMJ-UHFFFAOYSA-N
XLogP8.61
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide (CID 46853695) is N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide is O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1CC1CCCCC1.
What is the InChIKey of N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is CAGSKODHLDAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O3/c43-38(25-30-16-20-34(21-17-30)44-27-31-12-6-2-7-13-31)42-39-36(24-29-10-4-1-5-11-29)41-37(26-40-39)33-18-22-35(23-19-33)45-28-32-14-8-3-9-15-32/h2-3,6-9,12-23,26,29H,1,4-5,10-11,24-25,27-28H2,(H,40,42,43).
What are the key properties of N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide?
N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 597.76 g/mol, XLogP of 8.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 46853695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).