tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate

C24H27N3O3 — CID 54174241

IUPACtert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CNCc2ccc(-c3cnccn3)cc2)c1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)17-29-21-6-4-5-19(13-21)15-26-14-18-7-9-20(10-8-18)22-16-25-11-12-27-22/h4-13,16,26H,14-15,17H2,1-3H3
InChIKeyOXDBVAMLCFXYOK-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.15
Rot. Bonds8

About tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate

tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate (PubChem CID 54174241) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
PubChem CID54174241
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nametert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CNCc2ccc(-c3cnccn3)cc2)c1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)17-29-21-6-4-5-19(13-21)15-26-14-18-7-9-20(10-8-18)22-16-25-11-12-27-22/h4-13,16,26H,14-15,17H2,1-3H3
InChIKeyOXDBVAMLCFXYOK-UHFFFAOYSA-N
XLogP4.15
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54411937
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 150827658
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
CID 91047501
tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
CID 139943635
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 18660602
tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate
CID 119139118
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
tert-butyl 2-[(3-carbamoylphenyl)methylamino]acetate
CID 81463312
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate (CID 54174241) is tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(CNCc2ccc(-c3cnccn3)cc2)c1.
What is the InChIKey of tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate?
The InChIKey is OXDBVAMLCFXYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)17-29-21-6-4-5-19(13-21)15-26-14-18-7-9-20(10-8-18)22-16-25-11-12-27-22/h4-13,16,26H,14-15,17H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate?
tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate has a molecular weight of 405.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate is sourced from PubChem (CID 54174241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).