3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C21H29FN4O5 — CID 146599529

IUPAC3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCOCC(F)CN)cc21
InChIInChI=1S/C21H29FN4O5/c1-25-18-11-14(3-2-8-30-9-10-31-13-15(22)12-23)4-5-16(18)26(21(25)29)17-6-7-19(27)24-20(17)28/h4-5,11,15,17H,2-3,6-10,12-13,23H2,1H3,(H,24,27,28)
InChIKeyFLARWRPBZVBAHU-UHFFFAOYSA-N
MW436.48 g/mol
LogP0.58
Rot. Bonds11

About 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146599529) has the molecular formula C21H29FN4O5 and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146599529
Molecular FormulaC21H29FN4O5
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCOCC(F)CN)cc21
InChIInChI=1S/C21H29FN4O5/c1-25-18-11-14(3-2-8-30-9-10-31-13-15(22)12-23)4-5-16(18)26(21(25)29)17-6-7-19(27)24-20(17)28/h4-5,11,15,17H,2-3,6-10,12-13,23H2,1H3,(H,24,27,28)
InChIKeyFLARWRPBZVBAHU-UHFFFAOYSA-N
XLogP0.58
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146599529) is 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCOCC(F)CN)cc21.
What is the InChIKey of 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is FLARWRPBZVBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O5/c1-25-18-11-14(3-2-8-30-9-10-31-13-15(22)12-23)4-5-16(18)26(21(25)29)17-6-7-19(27)24-20(17)28/h4-5,11,15,17H,2-3,6-10,12-13,23H2,1H3,(H,24,27,28).
What are the key properties of 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 436.48 g/mol, XLogP of 0.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[2-(3-amino-2-fluoropropoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146599529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).