tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate

C26H37N3O5 — CID 3668392

IUPACtert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate
SMILESCCOCCOCCn1ccnc1C1CCN(C(=O)c2ccccc2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H37N3O5/c1-5-32-18-19-33-17-16-28-15-12-27-23(28)20-10-13-29(14-11-20)24(30)21-8-6-7-9-22(21)25(31)34-26(2,3)4/h6-9,12,15,20H,5,10-11,13-14,16-19H2,1-4H3
InChIKeyLPCFHKNVHCXNKA-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.91
Rot. Bonds10

About tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate

tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate (PubChem CID 3668392) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate
PubChem CID3668392
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Nametert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate
SMILESCCOCCOCCn1ccnc1C1CCN(C(=O)c2ccccc2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H37N3O5/c1-5-32-18-19-33-17-16-28-15-12-27-23(28)20-10-13-29(14-11-20)24(30)21-8-6-7-9-22(21)25(31)34-26(2,3)4/h6-9,12,15,20H,5,10-11,13-14,16-19H2,1-4H3
InChIKeyLPCFHKNVHCXNKA-UHFFFAOYSA-N
XLogP3.91
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1-(4-(methoxycarbonyl)benzyl)-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate
CID 10297473
methyl 4-((2-(1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 11339827
US10526336, Example 79
CID 154732933
2-(2-Methylimidazole-1-carbonyl)benzoic acid
CID 839867
2-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)benzoic acid
CID 70752486
Ethyl 4-[1-[1-(4-ethoxycarbonylphenyl)ethyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate
CID 17986203
3,3-diethyl-7-fluoro-4-imidazol-1-yl-4H-isochromen-1-one
CID 57781132
(4S)-3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one
CID 66906462
3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one
CID 66906463
methyl 2-[[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]methyl]-4-fluorobenzoate
CID 146270188
(4S)-7-fluoro-4-imidazol-1-yl-3,4-dihydroisochromen-1-one
CID 153877455
Methyl 2-[[2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]methyl]-4-fluorobenzoate
CID 156240636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate (CID 3668392) is tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate is CCOCCOCCn1ccnc1C1CCN(C(=O)c2ccccc2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate?
The InChIKey is LPCFHKNVHCXNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-5-32-18-19-33-17-16-28-15-12-27-23(28)20-10-13-29(14-11-20)24(30)21-8-6-7-9-22(21)25(31)34-26(2,3)4/h6-9,12,15,20H,5,10-11,13-14,16-19H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate?
tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate has a molecular weight of 471.60 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 3668392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).