tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate

C25H30FN3O4 — CID 88893075

IUPACtert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate
SMILESCCC(CCN(C)C(=O)OC(C)(C)C)n1c(C=O)nc2ccc(Oc3ccc(F)cc3)cc21
InChIInChI=1S/C25H30FN3O4/c1-6-18(13-14-28(5)24(31)33-25(2,3)4)29-22-15-20(11-12-21(22)27-23(29)16-30)32-19-9-7-17(26)8-10-19/h7-12,15-16,18H,6,13-14H2,1-5H3
InChIKeyFGRBLRAJRHNOQA-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.99
Rot. Bonds8

About tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate

tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate (PubChem CID 88893075) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate
PubChem CID88893075
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Nametert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate
SMILESCCC(CCN(C)C(=O)OC(C)(C)C)n1c(C=O)nc2ccc(Oc3ccc(F)cc3)cc21
InChIInChI=1S/C25H30FN3O4/c1-6-18(13-14-28(5)24(31)33-25(2,3)4)29-22-15-20(11-12-21(22)27-23(29)16-30)32-19-9-7-17(26)8-10-19/h7-12,15-16,18H,6,13-14H2,1-5H3
InChIKeyFGRBLRAJRHNOQA-UHFFFAOYSA-N
XLogP5.99
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate (CID 88893075) is tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate is CCC(CCN(C)C(=O)OC(C)(C)C)n1c(C=O)nc2ccc(Oc3ccc(F)cc3)cc21.
What is the InChIKey of tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate?
The InChIKey is FGRBLRAJRHNOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-6-18(13-14-28(5)24(31)33-25(2,3)4)29-22-15-20(11-12-21(22)27-23(29)16-30)32-19-9-7-17(26)8-10-19/h7-12,15-16,18H,6,13-14H2,1-5H3.
What are the key properties of tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate?
tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate has a molecular weight of 455.53 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-(4-fluorophenoxy)-2-formylbenzimidazol-1-yl]pentyl]-N-methylcarbamate is sourced from PubChem (CID 88893075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).