1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone

C22H25N3O2 — CID 41015451

IUPAC1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C22H25N3O2/c1-15(2)16-8-3-6-12-20(16)27-14-21(26)25-13-7-11-19(25)22-23-17-9-4-5-10-18(17)24-22/h3-6,8-10,12,15,19H,7,11,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyUOXXVJNYRZEHOJ-IBGZPJMESA-N
MW363.46 g/mol
LogP4.43
Rot. Bonds5

About 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone (PubChem CID 41015451) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
PubChem CID41015451
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C22H25N3O2/c1-15(2)16-8-3-6-12-20(16)27-14-21(26)25-13-7-11-19(25)22-23-17-9-4-5-10-18(17)24-22/h3-6,8-10,12,15,19H,7,11,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyUOXXVJNYRZEHOJ-IBGZPJMESA-N
XLogP4.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
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1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
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CID 42046285
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
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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
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
(3aR,7aR)-2-[3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124787208
1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 92637353

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone (CID 41015451) is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone is CC(C)c1ccccc1OCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The InChIKey is UOXXVJNYRZEHOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(2)16-8-3-6-12-20(16)27-14-21(26)25-13-7-11-19(25)22-23-17-9-4-5-10-18(17)24-22/h3-6,8-10,12,15,19H,7,11,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone has a molecular weight of 363.46 g/mol, XLogP of 4.43, 5 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-(2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 41015451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).