tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate

C25H33N3O3 — CID 144572742

IUPACtert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)N2c3ccccc3NC2c2ccccc2)CC1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)27-15-13-18(14-16-27)22(17-29)28-21-12-8-7-11-20(21)26-23(28)19-9-5-4-6-10-19/h4-12,18,22-23,26,29H,13-17H2,1-3H3
InChIKeyGHUSAPPWUXXGPF-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate (PubChem CID 144572742) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
PubChem CID144572742
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)N2c3ccccc3NC2c2ccccc2)CC1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)27-15-13-18(14-16-27)22(17-29)28-21-12-8-7-11-20(21)26-23(28)19-9-5-4-6-10-19/h4-12,18,22-23,26,29H,13-17H2,1-3H3
InChIKeyGHUSAPPWUXXGPF-UHFFFAOYSA-N
XLogP4.63
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-hydroxy-2,3-dihydrobenzimidazol-1-yl)piperidine-1-carboxylate
CID 126544996
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
CID 46929445
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-(2-fluoro-3-hydroxypropyl)piperidine-1-carboxylate
CID 53302080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate (CID 144572742) is tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CO)N2c3ccccc3NC2c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is GHUSAPPWUXXGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)27-15-13-18(14-16-27)22(17-29)28-21-12-8-7-11-20(21)26-23(28)19-9-5-4-6-10-19/h4-12,18,22-23,26,29H,13-17H2,1-3H3.
What are the key properties of tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 144572742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).