tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate

C26H33N3O3 — CID 59830925

IUPACtert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCOc1nc(CC)c(CN)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H33N3O3/c1-6-22-23(16-27)29(25(28-22)31-7-2)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)32-26(3,4)5/h8-15H,6-7,16-17,27H2,1-5H3
InChIKeyIRYCNTDLRHOMBZ-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.97
Rot. Bonds8

About tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 59830925) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID59830925
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nametert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCOc1nc(CC)c(CN)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H33N3O3/c1-6-22-23(16-27)29(25(28-22)31-7-2)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)32-26(3,4)5/h8-15H,6-7,16-17,27H2,1-5H3
InChIKeyIRYCNTDLRHOMBZ-UHFFFAOYSA-N
XLogP4.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate (CID 59830925) is tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate is CCOc1nc(CC)c(CN)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is IRYCNTDLRHOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-6-22-23(16-27)29(25(28-22)31-7-2)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)32-26(3,4)5/h8-15H,6-7,16-17,27H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 435.57 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 59830925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).