N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide

C22H34FN5O5 — CID 131998523

IUPACN-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide
SMILES[N-]=[N+]=NCCCCC(=O)NCCOCCOc1ccc(C2OCC(CCCCN)O2)cc1F
InChIInChI=1S/C22H34FN5O5/c23-19-15-17(22-32-16-18(33-22)5-1-3-9-24)7-8-20(19)31-14-13-30-12-11-26-21(29)6-2-4-10-27-28-25/h7-8,15,18,22H,1-6,9-14,16,24H2,(H,26,29)
InChIKeyQQDPBQCJJUWPOH-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.36
Rot. Bonds17

About N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide

N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide (PubChem CID 131998523) has the molecular formula C22H34FN5O5 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide.

Molecular Properties

Compound NameN-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide
PubChem CID131998523
Molecular FormulaC22H34FN5O5
Molecular Weight467.54 g/mol
Exact Mass467.25
IUPAC NameN-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide
SMILES[N-]=[N+]=NCCCCC(=O)NCCOCCOc1ccc(C2OCC(CCCCN)O2)cc1F
InChIInChI=1S/C22H34FN5O5/c23-19-15-17(22-32-16-18(33-22)5-1-3-9-24)7-8-20(19)31-14-13-30-12-11-26-21(29)6-2-4-10-27-28-25/h7-8,15,18,22H,1-6,9-14,16,24H2,(H,26,29)
InChIKeyQQDPBQCJJUWPOH-UHFFFAOYSA-N
XLogP3.36
TPSA140.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide
CID 131998633
5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide
CID 129036758
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-azidohexanamide
CID 171532583
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide
CID 89453096
N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide
CID 88929827
4-(9-azidononyl)-2-phenyl-1,3-dioxolane
CID 11109920
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 152724052
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 138655599
6-amino-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 178049768
6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
CID 171400101
N-[2-(2-azidoethoxy)ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 156598819

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide?
The IUPAC name of N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide (CID 131998523) is N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide.
What is the SMILES notation for N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide?
The canonical SMILES for N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide is [N-]=[N+]=NCCCCC(=O)NCCOCCOc1ccc(C2OCC(CCCCN)O2)cc1F.
What is the InChIKey of N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide?
The InChIKey is QQDPBQCJJUWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O5/c23-19-15-17(22-32-16-18(33-22)5-1-3-9-24)7-8-20(19)31-14-13-30-12-11-26-21(29)6-2-4-10-27-28-25/h7-8,15,18,22H,1-6,9-14,16,24H2,(H,26,29).
What are the key properties of N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide?
N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide has a molecular weight of 467.54 g/mol, XLogP of 3.36, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide is sourced from PubChem (CID 131998523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).