ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate

C27H29N3O3 — CID 139402195

IUPACethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate
SMILESCCOC(=O)COCC1CC=C(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C27H29N3O3/c1-2-33-27(31)20-32-19-21-13-15-22(16-14-21)25-17-28-18-26(29-25)30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15,17-18,21H,2,13-14,16,19-20H2,1H3
InChIKeyRYVNFHOVAFZPKG-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.71
Rot. Bonds9

About ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate

ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate (PubChem CID 139402195) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate
PubChem CID139402195
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nameethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate
SMILESCCOC(=O)COCC1CC=C(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C27H29N3O3/c1-2-33-27(31)20-32-19-21-13-15-22(16-14-21)25-17-28-18-26(29-25)30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15,17-18,21H,2,13-14,16,19-20H2,1H3
InChIKeyRYVNFHOVAFZPKG-UHFFFAOYSA-N
XLogP5.71
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
CID 158975082
2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
CID 155395293
propyl 2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetate
CID 170655002
acetic acid;ethyl 2-(piperidin-4-ylmethoxy)acetate
CID 131719663
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-cyclohexylacetate
CID 55324833
benzene;ethyl 2-ethoxyacetate
CID 174867683
ethyl 2-[(3,3-dimethoxycyclobutyl)methoxy]acetate
CID 118951743
ethyl 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-methyl-7,8-dihydronaphthalen-1-yl]oxy]acetate
CID 70187823
5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde
CID 131998435
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
CID 135020038
tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139402152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate?
The IUPAC name of ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate (CID 139402195) is ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate is CCOC(=O)COCC1CC=C(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate?
The InChIKey is RYVNFHOVAFZPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-33-27(31)20-32-19-21-13-15-22(16-14-21)25-17-28-18-26(29-25)30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15,17-18,21H,2,13-14,16,19-20H2,1H3.
What are the key properties of ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate?
ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate has a molecular weight of 443.55 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate is sourced from PubChem (CID 139402195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).