2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid

C25H29N3O3 — CID 155395293

IUPAC2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(c2cncc(N(C3=CCCC=C3)c3ccccc3)n2)CC1
InChIInChI=1S/C25H29N3O3/c29-25(30)18-31-17-19-11-13-20(14-12-19)23-15-26-16-24(27-23)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1,3-5,7-10,15-16,19-20H,2,6,11-14,17-18H2,(H,29,30)
InChIKeyZOEWRZIBEAKGJK-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.22
Rot. Bonds8

About 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid

2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid (PubChem CID 155395293) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
PubChem CID155395293
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(c2cncc(N(C3=CCCC=C3)c3ccccc3)n2)CC1
InChIInChI=1S/C25H29N3O3/c29-25(30)18-31-17-19-11-13-20(14-12-19)23-15-26-16-24(27-23)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1,3-5,7-10,15-16,19-20H,2,6,11-14,17-18H2,(H,29,30)
InChIKeyZOEWRZIBEAKGJK-UHFFFAOYSA-N
XLogP5.22
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid (CID 155395293) is 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(c2cncc(N(C3=CCCC=C3)c3ccccc3)n2)CC1.
What is the InChIKey of 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid?
The InChIKey is ZOEWRZIBEAKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-25(30)18-31-17-19-11-13-20(14-12-19)23-15-26-16-24(27-23)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1,3-5,7-10,15-16,19-20H,2,6,11-14,17-18H2,(H,29,30).
What are the key properties of 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid?
2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid has a molecular weight of 419.53 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 155395293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).