tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate

C21H23N3O3 — CID 138377545

IUPACtert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate
SMILESCNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-19(25)11-14-5-8-16(9-6-14)24-13-23-17-12-15(20(26)22-4)7-10-18(17)24/h5-10,12-13H,11H2,1-4H3,(H,22,26)
InChIKeyUGTLDBJIOSYXRR-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate

tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate (PubChem CID 138377545) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate
PubChem CID138377545
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nametert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate
SMILESCNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-19(25)11-14-5-8-16(9-6-14)24-13-23-17-12-15(20(26)22-4)7-10-18(17)24/h5-10,12-13H,11H2,1-4H3,(H,22,26)
InChIKeyUGTLDBJIOSYXRR-UHFFFAOYSA-N
XLogP3.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate (CID 138377545) is tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate is CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate?
The InChIKey is UGTLDBJIOSYXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-21(2,3)27-19(25)11-14-5-8-16(9-6-14)24-13-23-17-12-15(20(26)22-4)7-10-18(17)24/h5-10,12-13H,11H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate?
tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate has a molecular weight of 365.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate is sourced from PubChem (CID 138377545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).