1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone

C20H21N3O2 — CID 25389944

IUPAC1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H21N3O2/c1-14-6-4-7-15(12-14)25-13-19(24)23-11-5-10-18(23)20-21-16-8-2-3-9-17(16)22-20/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyOLIIXLBPLRZPAO-SFHVURJKSA-N
MW335.41 g/mol
LogP3.61
Rot. Bonds4

About 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 25389944) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID25389944
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H21N3O2/c1-14-6-4-7-15(12-14)25-13-19(24)23-11-5-10-18(23)20-21-16-8-2-3-9-17(16)22-20/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyOLIIXLBPLRZPAO-SFHVURJKSA-N
XLogP3.61
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 55640322
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 25405327
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 41015451
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone
CID 42046285
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51270033
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108733624
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone (CID 25389944) is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is OLIIXLBPLRZPAO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14-6-4-7-15(12-14)25-13-19(24)23-11-5-10-18(23)20-21-16-8-2-3-9-17(16)22-20/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 335.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 25389944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).