tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate

C23H27N3O3 — CID 54411937

IUPACtert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CNCc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C23H27N3O3/c1-23(2,3)29-22(27)16-28-21-6-4-5-19(13-21)15-25-14-18-7-9-20(10-8-18)26-12-11-24-17-26/h4-13,17,25H,14-16H2,1-3H3
InChIKeyVUTDEVUDYAGLFK-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.88
Rot. Bonds8

About tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate

tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate (PubChem CID 54411937) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate
PubChem CID54411937
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nametert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CNCc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C23H27N3O3/c1-23(2,3)29-22(27)16-28-21-6-4-5-19(13-21)15-25-14-18-7-9-20(10-8-18)26-12-11-24-17-26/h4-13,17,25H,14-16H2,1-3H3
InChIKeyVUTDEVUDYAGLFK-UHFFFAOYSA-N
XLogP3.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54174241
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
CID 91047501
2-(4-bromophenoxy)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 52770659
1-[(4-imidazol-1-ylphenyl)methyl]-3-[[3-(phenylmethoxymethyl)phenyl]methyl]urea
CID 154857737
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(3-methoxyphenoxy)propanamide
CID 28574947
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
N-[(4-bromophenyl)methyl]-1-(4-imidazol-1-ylphenyl)methanamine
CID 60781344
3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
CID 43466403
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide
CID 136529496
(2S)-2-(3-chlorophenoxy)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 28636872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate (CID 54411937) is tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(CNCc2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate?
The InChIKey is VUTDEVUDYAGLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-23(2,3)29-22(27)16-28-21-6-4-5-19(13-21)15-25-14-18-7-9-20(10-8-18)26-12-11-24-17-26/h4-13,17,25H,14-16H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate?
tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate has a molecular weight of 393.49 g/mol, XLogP of 3.88, 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-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate is sourced from PubChem (CID 54411937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).