N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide

C28H34N4O6 — CID 3181862

IUPACN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnccn2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H34N4O6/c1-28(2,3)31-26(33)24(19-14-22(36-5)25(38-7)23(15-19)37-6)32(27(34)21-16-29-12-13-30-21)17-18-8-10-20(35-4)11-9-18/h8-16,24H,17H2,1-7H3,(H,31,33)
InChIKeyVPXVTUGPDOPDNB-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.81
Rot. Bonds10

About N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 3181862) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
PubChem CID3181862
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnccn2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H34N4O6/c1-28(2,3)31-26(33)24(19-14-22(36-5)25(38-7)23(15-19)37-6)32(27(34)21-16-29-12-13-30-21)17-18-8-10-20(35-4)11-9-18/h8-16,24H,17H2,1-7H3,(H,31,33)
InChIKeyVPXVTUGPDOPDNB-UHFFFAOYSA-N
XLogP3.81
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide (CID 3181862) is N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide is COc1ccc(CN(C(=O)c2cnccn2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide?
The InChIKey is VPXVTUGPDOPDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-28(2,3)31-26(33)24(19-14-22(36-5)25(38-7)23(15-19)37-6)32(27(34)21-16-29-12-13-30-21)17-18-8-10-20(35-4)11-9-18/h8-16,24H,17H2,1-7H3,(H,31,33).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3181862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).