tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

C29H36N4O4 — CID 139402198

IUPACtert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCOc1ccc(N(c2ccccc2)c2cncc(N3CCC(COCC(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C29H36N4O4/c1-29(2,3)37-28(34)21-36-20-22-14-16-32(17-15-22)26-18-30-19-27(31-26)33(23-8-6-5-7-9-23)24-10-12-25(35-4)13-11-24/h5-13,18-19,22H,14-17,20-21H2,1-4H3
InChIKeySDTQADDWTXUMTL-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.53
Rot. Bonds9

About tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (PubChem CID 139402198) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
PubChem CID139402198
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nametert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCOc1ccc(N(c2ccccc2)c2cncc(N3CCC(COCC(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C29H36N4O4/c1-29(2,3)37-28(34)21-36-20-22-14-16-32(17-15-22)26-18-30-19-27(31-26)33(23-8-6-5-7-9-23)24-10-12-25(35-4)13-11-24/h5-13,18-19,22H,14-17,20-21H2,1-4H3
InChIKeySDTQADDWTXUMTL-UHFFFAOYSA-N
XLogP5.53
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139402208
tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide
CID 158443104
2-[[1-[6-(N-(3-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139402131
tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139402152
2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
CID 158975082
ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate
CID 139402195
tert-butyl N-methyl-N-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate
CID 133470232
tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
CID 67385359
tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
CID 67385328
tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
CID 67385569
tert-butyl 2-[cyclopropylmethoxy(phenyl)sulfamoyl]acetate
CID 141272061
tert-butyl N-[1-[6-(2-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
CID 11949675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (CID 139402198) is tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is COc1ccc(N(c2ccccc2)c2cncc(N3CCC(COCC(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The InChIKey is SDTQADDWTXUMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-29(2,3)37-28(34)21-36-20-22-14-16-32(17-15-22)26-18-30-19-27(31-26)33(23-8-6-5-7-9-23)24-10-12-25(35-4)13-11-24/h5-13,18-19,22H,14-17,20-21H2,1-4H3.
What are the key properties of tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate has a molecular weight of 504.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139402198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).