2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole

C22H25FN4O3 — CID 172871918

IUPAC2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(OCCF)cc1)n2CCN1CCCC1
InChIInChI=1S/C22H25FN4O3/c23-9-14-30-19-6-3-17(4-7-19)15-22-24-20-16-18(27(28)29)5-8-21(20)26(22)13-12-25-10-1-2-11-25/h3-8,16H,1-2,9-15H2
InChIKeyTYLHUWCBBIQCEH-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.98
Rot. Bonds9

About 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole

2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole (PubChem CID 172871918) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
PubChem CID172871918
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(OCCF)cc1)n2CCN1CCCC1
InChIInChI=1S/C22H25FN4O3/c23-9-14-30-19-6-3-17(4-7-19)15-22-24-20-16-18(27(28)29)5-8-21(20)26(22)13-12-25-10-1-2-11-25/h3-8,16H,1-2,9-15H2
InChIKeyTYLHUWCBBIQCEH-UHFFFAOYSA-N
XLogP3.98
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
CID 91798929
5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
CID 178134631
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
CID 178134637
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide
CID 22181395
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 45381225
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The IUPAC name of 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole (CID 172871918) is 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole.
What is the SMILES notation for 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The canonical SMILES for 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole is O=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(OCCF)cc1)n2CCN1CCCC1.
What is the InChIKey of 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The InChIKey is TYLHUWCBBIQCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-9-14-30-19-6-3-17(4-7-19)15-22-24-20-16-18(27(28)29)5-8-21(20)26(22)13-12-25-10-1-2-11-25/h3-8,16H,1-2,9-15H2.
What are the key properties of 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole has a molecular weight of 412.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 172871918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).