tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate

C22H26N4O3 — CID 155295227

IUPACtert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2C2C=CC3=NC(=O)NC3=C2)CC1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)26-12-10-25(11-13-26)19-7-5-4-6-16(19)15-8-9-17-18(14-15)24-20(27)23-17/h4-9,14-15H,10-13H2,1-3H3,(H,24,27)
InChIKeyJEWFAYNBYQOQRW-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate (PubChem CID 155295227) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate
PubChem CID155295227
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nametert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2C2C=CC3=NC(=O)NC3=C2)CC1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)26-12-10-25(11-13-26)19-7-5-4-6-16(19)15-8-9-17-18(14-15)24-20(27)23-17/h4-9,14-15H,10-13H2,1-3H3,(H,24,27)
InChIKeyJEWFAYNBYQOQRW-UHFFFAOYSA-N
XLogP3.45
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate (CID 155295227) is tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2C2C=CC3=NC(=O)NC3=C2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is JEWFAYNBYQOQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)26-12-10-25(11-13-26)19-7-5-4-6-16(19)15-8-9-17-18(14-15)24-20(27)23-17/h4-9,14-15H,10-13H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-oxo-3,5-dihydrobenzimidazol-5-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155295227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).