N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C25H23N3O3 — CID 51425632

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H23N3O3/c29-24(16-18-10-11-22-23(15-18)31-13-12-30-22)26-21(14-17-6-2-1-3-7-17)25-27-19-8-4-5-9-20(19)28-25/h1-11,15,21H,12-14,16H2,(H,26,29)(H,27,28)/t21-/m0/s1
InChIKeySHQIYZFBXGLKFP-NRFANRHFSA-N
MW413.48 g/mol
LogP3.98
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 51425632) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID51425632
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H23N3O3/c29-24(16-18-10-11-22-23(15-18)31-13-12-30-22)26-21(14-17-6-2-1-3-7-17)25-27-19-8-4-5-9-20(19)28-25/h1-11,15,21H,12-14,16H2,(H,26,29)(H,27,28)/t21-/m0/s1
InChIKeySHQIYZFBXGLKFP-NRFANRHFSA-N
XLogP3.98
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 91821578
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 71827898
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2999928
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2121048
(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2121050
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 40633985
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 4032786
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(N-ethylanilino)acetamide
CID 55940334
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 112794844
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 25371869

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 51425632) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(Cc1ccc2c(c1)OCCO2)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is SHQIYZFBXGLKFP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-24(16-18-10-11-22-23(15-18)31-13-12-30-22)26-21(14-17-6-2-1-3-7-17)25-27-19-8-4-5-9-20(19)28-25/h1-11,15,21H,12-14,16H2,(H,26,29)(H,27,28)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 413.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 51425632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).