tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate

C23H25N3O3 — CID 119139118

IUPACtert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNCc2ccc(Oc3cnccn3)cc2)cc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)19-8-4-17(5-9-19)14-25-15-18-6-10-20(11-7-18)28-21-16-24-12-13-26-21/h4-13,16,25H,14-15H2,1-3H3
InChIKeyMPFATYXQMIWDCE-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.51
Rot. Bonds7

About tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate

tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate (PubChem CID 119139118) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate
PubChem CID119139118
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNCc2ccc(Oc3cnccn3)cc2)cc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)19-8-4-17(5-9-19)14-25-15-18-6-10-20(11-7-18)28-21-16-24-12-13-26-21/h4-13,16,25H,14-15H2,1-3H3
InChIKeyMPFATYXQMIWDCE-UHFFFAOYSA-N
XLogP4.51
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-phenyl-2-[(4-pyrazin-2-yloxyphenyl)methylamino]acetate
CID 86791936
N-[(4-pyrazin-2-yloxyphenyl)methyl]pyrimidin-2-amine
CID 86804405
2-(4-pyrazin-2-yloxyphenoxy)pyrazine
CID 101444877
2-[2-[(4-pyrazin-2-yloxyphenyl)methylamino]phenyl]acetamide
CID 71913529
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
CID 67188113
2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid
CID 166224546
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
4-methyl-2-[(4-pyrazin-2-yloxyphenyl)methylamino]pentan-1-ol
CID 111478244
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54174241
tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate
CID 119138574
6-[4-[[(4-methoxyphenyl)methylamino]methyl]phenoxy]pyridine-3-carboxamide
CID 68745018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate (CID 119139118) is tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNCc2ccc(Oc3cnccn3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate?
The InChIKey is MPFATYXQMIWDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)19-8-4-17(5-9-19)14-25-15-18-6-10-20(11-7-18)28-21-16-24-12-13-26-21/h4-13,16,25H,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate?
tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate has a molecular weight of 391.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 119139118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).