2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide

C16H19ClFN3O2 — CID 56789440

IUPAC2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
SMILESCc1nccn1CCCNC(=O)C(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFN3O2/c1-11(23-15-5-4-13(18)10-14(15)17)16(22)20-6-3-8-21-9-7-19-12(21)2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,20,22)
InChIKeyACAOBHODAMCAIV-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.96
Rot. Bonds7

About 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide

2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide (PubChem CID 56789440) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
PubChem CID56789440
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
SMILESCc1nccn1CCCNC(=O)C(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFN3O2/c1-11(23-15-5-4-13(18)10-14(15)17)16(22)20-6-3-8-21-9-7-19-12(21)2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,20,22)
InChIKeyACAOBHODAMCAIV-UHFFFAOYSA-N
XLogP2.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide (CID 56789440) is 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide is Cc1nccn1CCCNC(=O)C(C)Oc1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide?
The InChIKey is ACAOBHODAMCAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-11(23-15-5-4-13(18)10-14(15)17)16(22)20-6-3-8-21-9-7-19-12(21)2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,20,22).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide?
2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide has a molecular weight of 339.80 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide is sourced from PubChem (CID 56789440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).