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

C29H28N4O5 — CID 3188494

IUPACN-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide
SMILESCOc1cc(C(C(=O)NCc2ccccc2)N(C(=O)c2cnccn2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H28N4O5/c1-36-24-16-21(17-25(37-2)27(24)38-3)26(28(34)32-18-20-10-6-4-7-11-20)33(22-12-8-5-9-13-22)29(35)23-19-30-14-15-31-23/h4-17,19,26H,18H2,1-3H3,(H,32,34)
InChIKeyOZIZJHXOFNXNQY-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.21
Rot. Bonds10

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

N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide (PubChem CID 3188494) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide
PubChem CID3188494
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC NameN-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide
SMILESCOc1cc(C(C(=O)NCc2ccccc2)N(C(=O)c2cnccn2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H28N4O5/c1-36-24-16-21(17-25(37-2)27(24)38-3)26(28(34)32-18-20-10-6-4-7-11-20)33(22-12-8-5-9-13-22)29(35)23-19-30-14-15-31-23/h4-17,19,26H,18H2,1-3H3,(H,32,34)
InChIKeyOZIZJHXOFNXNQY-UHFFFAOYSA-N
XLogP4.21
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
CID 40652149
N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1174493
N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 650692
N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2-phenylethyl)pyrazine-2-carboxamide
CID 3185125
N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)pyrazine-2-carboxamide
CID 43811688
N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 3188488
N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 25303346
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-methylphenyl)pyrazine-2-carboxamide
CID 3184615
N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 1174495
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide
CID 1166801
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide
CID 3188500
N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 23877700

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide (CID 3188494) is N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide is COc1cc(C(C(=O)NCc2ccccc2)N(C(=O)c2cnccn2)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide?
The InChIKey is OZIZJHXOFNXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-36-24-16-21(17-25(37-2)27(24)38-3)26(28(34)32-18-20-10-6-4-7-11-20)33(22-12-8-5-9-13-22)29(35)23-19-30-14-15-31-23/h4-17,19,26H,18H2,1-3H3,(H,32,34).
What are the key properties of N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide?
N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 3188494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).