3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one

C22H23N3O3 — CID 25356275

IUPAC3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c26-22(10-9-21-23-16-4-1-2-5-17(16)24-21)25-11-3-6-18(25)15-7-8-19-20(14-15)28-13-12-27-19/h1-2,4-5,7-8,14,18H,3,6,9-13H2,(H,23,24)/t18-/m0/s1
InChIKeyRPYJABLANYORHD-SFHVURJKSA-N
MW377.44 g/mol
LogP3.63
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 25356275) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID25356275
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c26-22(10-9-21-23-16-4-1-2-5-17(16)24-21)25-11-3-6-18(25)15-7-8-19-20(14-15)28-13-12-27-19/h1-2,4-5,7-8,14,18H,3,6,9-13H2,(H,23,24)/t18-/m0/s1
InChIKeyRPYJABLANYORHD-SFHVURJKSA-N
XLogP3.63
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one
CID 75404741
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210
3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one
CID 17493370
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 24513177
3-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137208112
3-(1H-benzimidazol-2-yl)-1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956598
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956601
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 41141951
3-(1H-benzimidazol-2-yl)-1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 125018164

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one (CID 25356275) is 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RPYJABLANYORHD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-22(10-9-21-23-16-4-1-2-5-17(16)24-21)25-11-3-6-18(25)15-7-8-19-20(14-15)28-13-12-27-19/h1-2,4-5,7-8,14,18H,3,6,9-13H2,(H,23,24)/t18-/m0/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 377.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 25356275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).