ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate

C26H23N3O3 — CID 156783037

IUPACethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate
SMILESCCOC(=O)/C(Cc1ccco1)=N/c1ncc(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C26H23N3O3/c1-2-31-26(30)23(17-21-14-9-15-32-21)29-25-22(16-19-10-5-3-6-11-19)28-24(18-27-25)20-12-7-4-8-13-20/h3-15,18H,2,16-17H2,1H3/b29-23+
InChIKeyBTHNTPWVKWTWAH-BYNJWEBRSA-N
MW425.49 g/mol
LogP5.21
Rot. Bonds8

About ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate

ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate (PubChem CID 156783037) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate
PubChem CID156783037
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Nameethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate
SMILESCCOC(=O)/C(Cc1ccco1)=N/c1ncc(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C26H23N3O3/c1-2-31-26(30)23(17-21-14-9-15-32-21)29-25-22(16-19-10-5-3-6-11-19)28-24(18-27-25)20-12-7-4-8-13-20/h3-15,18H,2,16-17H2,1H3/b29-23+
InChIKeyBTHNTPWVKWTWAH-BYNJWEBRSA-N
XLogP5.21
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate
CID 135364770
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate
CID 130356647
[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxymethyl 2-hydroxy-2-methylpropanoate
CID 137398828
N-(3-benzyl-5-phenylpyrazin-2-yl)-2-methylbutanamide
CID 123843502
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-fluorophenyl)propanoate
CID 135364802
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
CID 135364945
1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
CID 130318386
[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate
CID 137379350
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
3-benzyl-5-(4-methoxyphenyl)-2-methylpyrazine
CID 70899886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate?
The IUPAC name of ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate (CID 156783037) is ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate?
The canonical SMILES for ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate is CCOC(=O)/C(Cc1ccco1)=N/c1ncc(-c2ccccc2)nc1Cc1ccccc1.
What is the InChIKey of ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate?
The InChIKey is BTHNTPWVKWTWAH-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-2-31-26(30)23(17-21-14-9-15-32-21)29-25-22(16-19-10-5-3-6-11-19)28-24(18-27-25)20-12-7-4-8-13-20/h3-15,18H,2,16-17H2,1H3/b29-23+.
What are the key properties of ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate?
ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate has a molecular weight of 425.49 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate is sourced from PubChem (CID 156783037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).