sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate

C21H20N3NaO3 — CID 90480515

IUPACsodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate
SMILESO=C([O-])Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21.[Na+]
InChIInChI=1S/C21H21N3O3.Na/c25-19-12-16(13-23(19)11-10-15-6-2-1-3-7-15)21-22-17-8-4-5-9-18(17)24(21)14-20(26)27;/h1-9,16H,10-14H2,(H,26,27);/q;+1/p-1
InChIKeyWAPHPTQHMGEBFJ-UHFFFAOYSA-M
MW385.40 g/mol
LogP-1.65
Rot. Bonds6

About sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate

sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate (PubChem CID 90480515) has the molecular formula C21H20N3NaO3 and a molecular weight of 385.40 g/mol. Its IUPAC name is sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate
PubChem CID90480515
Molecular FormulaC21H20N3NaO3
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Namesodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate
SMILESO=C([O-])Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21.[Na+]
InChIInChI=1S/C21H21N3O3.Na/c25-19-12-16(13-23(19)11-10-15-6-2-1-3-7-15)21-22-17-8-4-5-9-18(17)24(21)14-20(26)27;/h1-9,16H,10-14H2,(H,26,27);/q;+1/p-1
InChIKeyWAPHPTQHMGEBFJ-UHFFFAOYSA-M
XLogP-1.65
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-benzylbenzimidazol-2-yl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005702
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005823
(4R)-1-butyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 95055110
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005726
(4S)-1-methyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 39115849
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005804
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005801
4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005768
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005745
(4R)-1-benzyl-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7136828
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005802
(4R)-4-(1-benzylbenzimidazol-2-yl)-1-butylpyrrolidin-2-one
CID 39115868

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The IUPAC name of sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate (CID 90480515) is sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate.
What is the SMILES notation for sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The canonical SMILES for sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate is O=C([O-])Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21.[Na+].
What is the InChIKey of sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The InChIKey is WAPHPTQHMGEBFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N3O3.Na/c25-19-12-16(13-23(19)11-10-15-6-2-1-3-7-15)21-22-17-8-4-5-9-18(17)24(21)14-20(26)27;/h1-9,16H,10-14H2,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate?
sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate has a molecular weight of 385.40 g/mol, XLogP of -1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 90480515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).