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

C27H32N4O5 — CID 650692

IUPACN-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide
SMILESCOc1cc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2cnccn2)cc(OC)c1OC
InChIInChI=1S/C27H32N4O5/c1-27(2,3)30-25(32)23(19-14-21(34-4)24(36-6)22(15-19)35-5)31(17-18-10-8-7-9-11-18)26(33)20-16-28-12-13-29-20/h7-16,23H,17H2,1-6H3,(H,30,32)
InChIKeyLLEIETJLDDXUMU-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.80
Rot. Bonds9

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

N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 650692) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide
PubChem CID650692
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide
SMILESCOc1cc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2cnccn2)cc(OC)c1OC
InChIInChI=1S/C27H32N4O5/c1-27(2,3)30-25(32)23(19-14-21(34-4)24(36-6)22(15-19)35-5)31(17-18-10-8-7-9-11-18)26(33)20-16-28-12-13-29-20/h7-16,23H,17H2,1-6H3,(H,30,32)
InChIKeyLLEIETJLDDXUMU-UHFFFAOYSA-N
XLogP3.80
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2-phenylethyl)pyrazine-2-carboxamide
CID 3185125
N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
CID 40652149
N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide
CID 3188494
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 3184635
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 93473341
N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 25303346
N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 3188488
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-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide
CID 98093939
methyl 2-[benzyl(pyrazine-2-carbonyl)amino]propanoate
CID 119052947
N-benzyl-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434676
N-benzyl-N-[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 1435572

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide (CID 650692) is N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide is COc1cc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2cnccn2)cc(OC)c1OC.
What is the InChIKey of N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is LLEIETJLDDXUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(2,3)30-25(32)23(19-14-21(34-4)24(36-6)22(15-19)35-5)31(17-18-10-8-7-9-11-18)26(33)20-16-28-12-13-29-20/h7-16,23H,17H2,1-6H3,(H,30,32).
What are the key properties of N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide?
N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 650692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).