N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide

C16H29FN2O5 — CID 169213957

IUPACN-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide
SMILESCC(=O)NCC(F)COCCCO/C=C/CNC(=O)COC(C)C
InChIInChI=1S/C16H29FN2O5/c1-13(2)24-12-16(21)18-6-4-7-22-8-5-9-23-11-15(17)10-19-14(3)20/h4,7,13,15H,5-6,8-12H2,1-3H3,(H,18,21)(H,19,20)/b7-4+
InChIKeyKXJWAABPTJTAMR-QPJJXVBHSA-N
MW348.42 g/mol
LogP0.94
Rot. Bonds14

About N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide

N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide (PubChem CID 169213957) has the molecular formula C16H29FN2O5 and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide
PubChem CID169213957
Molecular FormulaC16H29FN2O5
Molecular Weight348.42 g/mol
Exact Mass348.21
IUPAC NameN-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide
SMILESCC(=O)NCC(F)COCCCO/C=C/CNC(=O)COC(C)C
InChIInChI=1S/C16H29FN2O5/c1-13(2)24-12-16(21)18-6-4-7-22-8-5-9-23-11-15(17)10-19-14(3)20/h4,7,13,15H,5-6,8-12H2,1-3H3,(H,18,21)(H,19,20)/b7-4+
InChIKeyKXJWAABPTJTAMR-QPJJXVBHSA-N
XLogP0.94
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide?
The IUPAC name of N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide (CID 169213957) is N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide?
The canonical SMILES for N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide is CC(=O)NCC(F)COCCCO/C=C/CNC(=O)COC(C)C.
What is the InChIKey of N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide?
The InChIKey is KXJWAABPTJTAMR-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H29FN2O5/c1-13(2)24-12-16(21)18-6-4-7-22-8-5-9-23-11-15(17)10-19-14(3)20/h4,7,13,15H,5-6,8-12H2,1-3H3,(H,18,21)(H,19,20)/b7-4+.
What are the key properties of N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide?
N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide has a molecular weight of 348.42 g/mol, XLogP of 0.94, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(3-acetamido-2-fluoropropoxy)propoxy]prop-2-enyl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 169213957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).