N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide

C22H20F2N4O5 — CID 2997779

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(CC(=O)N2CCOCC2)nc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H20F2N4O5/c23-22(24)32-17-6-5-14(11-18(17)33-22)25-20(29)13-28-16-4-2-1-3-15(16)26-19(28)12-21(30)27-7-9-31-10-8-27/h1-6,11H,7-10,12-13H2,(H,25,29)
InChIKeyAKABMFCZDGAJDL-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.40
Rot. Bonds5

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide (PubChem CID 2997779) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide
PubChem CID2997779
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(CC(=O)N2CCOCC2)nc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H20F2N4O5/c23-22(24)32-17-6-5-14(11-18(17)33-22)25-20(29)13-28-16-4-2-1-3-15(16)26-19(28)12-21(30)27-7-9-31-10-8-27/h1-6,11H,7-10,12-13H2,(H,25,29)
InChIKeyAKABMFCZDGAJDL-UHFFFAOYSA-N
XLogP2.40
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide (CID 2997779) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide is O=C(Cn1c(CC(=O)N2CCOCC2)nc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide?
The InChIKey is AKABMFCZDGAJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c23-22(24)32-17-6-5-14(11-18(17)33-22)25-20(29)13-28-16-4-2-1-3-15(16)26-19(28)12-21(30)27-7-9-31-10-8-27/h1-6,11H,7-10,12-13H2,(H,25,29).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide has a molecular weight of 458.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 2997779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).