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

C21H23N3O3 — CID 25405008

IUPAC1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23N3O3/c1-2-26-18-11-5-6-12-19(18)27-14-20(25)24-13-7-10-17(24)21-22-15-8-3-4-9-16(15)23-21/h3-6,8-9,11-12,17H,2,7,10,13-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyZJTQMYBXOQYPCT-KRWDZBQOSA-N
MW365.43 g/mol
LogP3.70
Rot. Bonds6

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

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone (PubChem CID 25405008) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
PubChem CID25405008
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23N3O3/c1-2-26-18-11-5-6-12-19(18)27-14-20(25)24-13-7-10-17(24)21-22-15-8-3-4-9-16(15)23-21/h3-6,8-9,11-12,17H,2,7,10,13-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyZJTQMYBXOQYPCT-KRWDZBQOSA-N
XLogP3.70
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone (CID 25405008) is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone is CCOc1ccccc1OCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The InChIKey is ZJTQMYBXOQYPCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-26-18-11-5-6-12-19(18)27-14-20(25)24-13-7-10-17(24)21-22-15-8-3-4-9-16(15)23-21/h3-6,8-9,11-12,17H,2,7,10,13-14H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone?
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone has a molecular weight of 365.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone is sourced from PubChem (CID 25405008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).