tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate

C25H29N3O5 — CID 142920134

IUPACtert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate
SMILESCOc1ccc(-c2nc(C(C)=O)cn2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H29N3O5/c1-17(29)22-16-28(23(27-22)18-6-10-20(31-5)11-7-18)19-8-12-21(13-9-19)32-15-14-26-24(30)33-25(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,30)
InChIKeySTULDQVCZCZHMV-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.65
Rot. Bonds8

About tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate (PubChem CID 142920134) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate
PubChem CID142920134
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nametert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate
SMILESCOc1ccc(-c2nc(C(C)=O)cn2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H29N3O5/c1-17(29)22-16-28(23(27-22)18-6-10-20(31-5)11-7-18)19-8-12-21(13-9-19)32-15-14-26-24(30)33-25(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,30)
InChIKeySTULDQVCZCZHMV-UHFFFAOYSA-N
XLogP4.65
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806700
tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806761
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
N-ethyl-1,2-bis(4-methoxyphenyl)-N-methylimidazole-4-carboxamide
CID 69444871
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethyl]carbamate
CID 167312771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate (CID 142920134) is tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate is COc1ccc(-c2nc(C(C)=O)cn2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate?
The InChIKey is STULDQVCZCZHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-17(29)22-16-28(23(27-22)18-6-10-20(31-5)11-7-18)19-8-12-21(13-9-19)32-15-14-26-24(30)33-25(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate has a molecular weight of 451.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 142920134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).