tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate

C23H26N4O3 — CID 89493864

IUPACtert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnc4ccc(C=O)cc43)cc2)CC1
InChIInChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)26-12-10-25(11-13-26)18-5-7-19(8-6-18)27-16-24-20-9-4-17(15-28)14-21(20)27/h4-9,14-16H,10-13H2,1-3H3
InChIKeyABQUTKXXMMKUCM-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate (PubChem CID 89493864) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate
PubChem CID89493864
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nametert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnc4ccc(C=O)cc43)cc2)CC1
InChIInChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)26-12-10-25(11-13-26)18-5-7-19(8-6-18)27-16-24-20-9-4-17(15-28)14-21(20)27/h4-9,14-16H,10-13H2,1-3H3
InChIKeyABQUTKXXMMKUCM-UHFFFAOYSA-N
XLogP3.90
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate
CID 87629913
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate (CID 89493864) is tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnc4ccc(C=O)cc43)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is ABQUTKXXMMKUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)26-12-10-25(11-13-26)18-5-7-19(8-6-18)27-16-24-20-9-4-17(15-28)14-21(20)27/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 89493864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).