tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate

C26H30ClN3O3 — CID 141074187

IUPACtert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2nccn2-c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H30ClN3O3/c1-26(2,3)33-25(31)29-15-12-19(13-16-29)18-24-28-14-17-30(24)21-6-10-23(11-7-21)32-22-8-4-20(27)5-9-22/h4-11,14,17,19H,12-13,15-16,18H2,1-3H3
InChIKeyZQPBGCCTUCUNTD-UHFFFAOYSA-N
MW468.00 g/mol
LogP6.51
Rot. Bonds5

About tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 141074187) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate
PubChem CID141074187
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Nametert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2nccn2-c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H30ClN3O3/c1-26(2,3)33-25(31)29-15-12-19(13-16-29)18-24-28-14-17-30(24)21-6-10-23(11-7-21)32-22-8-4-20(27)5-9-22/h4-11,14,17,19H,12-13,15-16,18H2,1-3H3
InChIKeyZQPBGCCTUCUNTD-UHFFFAOYSA-N
XLogP6.51
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 23084136
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
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tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate (CID 141074187) is tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2nccn2-c2ccc(Oc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ZQPBGCCTUCUNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-26(2,3)33-25(31)29-15-12-19(13-16-29)18-24-28-14-17-30(24)21-6-10-23(11-7-21)32-22-8-4-20(27)5-9-22/h4-11,14,17,19H,12-13,15-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 468.00 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 141074187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).