N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide

C28H32N4O5 — CID 3184610

IUPACN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C28H32N4O5/c1-35-23-16-19(17-24(36-2)26(23)37-3)25(27(33)31-20-10-6-4-7-11-20)32(21-12-8-5-9-13-21)28(34)22-18-29-14-15-30-22/h5,8-9,12-18,20,25H,4,6-7,10-11H2,1-3H3,(H,31,33)
InChIKeyLKPQMNWNLJGAAJ-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.34
Rot. Bonds9

About N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide (PubChem CID 3184610) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide
PubChem CID3184610
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C28H32N4O5/c1-35-23-16-19(17-24(36-2)26(23)37-3)25(27(33)31-20-10-6-4-7-11-20)32(21-12-8-5-9-13-21)28(34)22-18-29-14-15-30-22/h5,8-9,12-18,20,25H,4,6-7,10-11H2,1-3H3,(H,31,33)
InChIKeyLKPQMNWNLJGAAJ-UHFFFAOYSA-N
XLogP4.34
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide (CID 3184610) is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide?
The InChIKey is LKPQMNWNLJGAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-35-23-16-19(17-24(36-2)26(23)37-3)25(27(33)31-20-10-6-4-7-11-20)32(21-12-8-5-9-13-21)28(34)22-18-29-14-15-30-22/h5,8-9,12-18,20,25H,4,6-7,10-11H2,1-3H3,(H,31,33).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 3184610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).