5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one

C20H23FN4O — CID 21363436

IUPAC5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
SMILESNc1ccc2c(c1)n(Cc1ccc(F)cc1)c(=O)n2CCN1CCCC1
InChIInChI=1S/C20H23FN4O/c21-16-5-3-15(4-6-16)14-25-19-13-17(22)7-8-18(19)24(20(25)26)12-11-23-9-1-2-10-23/h3-8,13H,1-2,9-12,14,22H2
InChIKeyXSBWZQBYQUNNED-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.67
Rot. Bonds5

About 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one

5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one (PubChem CID 21363436) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
PubChem CID21363436
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
SMILESNc1ccc2c(c1)n(Cc1ccc(F)cc1)c(=O)n2CCN1CCCC1
InChIInChI=1S/C20H23FN4O/c21-16-5-3-15(4-6-16)14-25-19-13-17(22)7-8-18(19)24(20(25)26)12-11-23-9-1-2-10-23/h3-8,13H,1-2,9-12,14,22H2
InChIKeyXSBWZQBYQUNNED-UHFFFAOYSA-N
XLogP2.67
TPSA56.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The IUPAC name of 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one (CID 21363436) is 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The canonical SMILES for 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one is Nc1ccc2c(c1)n(Cc1ccc(F)cc1)c(=O)n2CCN1CCCC1.
What is the InChIKey of 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The InChIKey is XSBWZQBYQUNNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c21-16-5-3-15(4-6-16)14-25-19-13-17(22)7-8-18(19)24(20(25)26)12-11-23-9-1-2-10-23/h3-8,13H,1-2,9-12,14,22H2.
What are the key properties of 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one has a molecular weight of 354.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one is sourced from PubChem (CID 21363436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).