tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate

C28H36ClN3O3 — CID 21188548

IUPACtert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36ClN3O3/c1-20-9-7-12-24-26(20)30-25(19-34-23-15-13-21(29)14-16-23)32(24)18-8-11-22-10-5-6-17-31(22)27(33)35-28(2,3)4/h7,9,12-16,22H,5-6,8,10-11,17-19H2,1-4H3
InChIKeyKTUMMPIRUSGXFJ-UHFFFAOYSA-N
MW498.07 g/mol
LogP7.15
Rot. Bonds7

About tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 21188548) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
PubChem CID21188548
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC Nametert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36ClN3O3/c1-20-9-7-12-24-26(20)30-25(19-34-23-15-13-21(29)14-16-23)32(24)18-8-11-22-10-5-6-17-31(22)27(33)35-28(2,3)4/h7,9,12-16,22H,5-6,8,10-11,17-19H2,1-4H3
InChIKeyKTUMMPIRUSGXFJ-UHFFFAOYSA-N
XLogP7.15
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 21188548) is tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is KTUMMPIRUSGXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-20-9-7-12-24-26(20)30-25(19-34-23-15-13-21(29)14-16-23)32(24)18-8-11-22-10-5-6-17-31(22)27(33)35-28(2,3)4/h7,9,12-16,22H,5-6,8,10-11,17-19H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 498.07 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 21188548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).