tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate

C19H24ClN3O2 — CID 58270762

IUPACtert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=NC(c3cccc(Cl)c3)=NC2)CC1
InChIInChI=1S/C19H24ClN3O2/c1-19(2,3)25-18(24)23-9-7-13(8-10-23)16-12-21-17(22-16)14-5-4-6-15(20)11-14/h4-6,11,13H,7-10,12H2,1-3H3
InChIKeyPGZNFDWMQLKKIP-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate (PubChem CID 58270762) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
PubChem CID58270762
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=NC(c3cccc(Cl)c3)=NC2)CC1
InChIInChI=1S/C19H24ClN3O2/c1-19(2,3)25-18(24)23-9-7-13(8-10-23)16-12-21-17(22-16)14-5-4-6-15(20)11-14/h4-6,11,13H,7-10,12H2,1-3H3
InChIKeyPGZNFDWMQLKKIP-UHFFFAOYSA-N
XLogP4.19
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate (CID 58270762) is tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2=NC(c3cccc(Cl)c3)=NC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is PGZNFDWMQLKKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-19(2,3)25-18(24)23-9-7-13(8-10-23)16-12-21-17(22-16)14-5-4-6-15(20)11-14/h4-6,11,13H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58270762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).