1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea

C17H28FN3O2 — CID 3070409

IUPAC1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea
SMILESCCCOCC(CNC(=O)Nc1ccc(F)cc1)N(CC)CC
InChIInChI=1S/C17H28FN3O2/c1-4-11-23-13-16(21(5-2)6-3)12-19-17(22)20-15-9-7-14(18)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3,(H2,19,20,22)
InChIKeyWMAMVKOIUPEVIC-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.08
Rot. Bonds10

About 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea

1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea (PubChem CID 3070409) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea
PubChem CID3070409
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Name1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea
SMILESCCCOCC(CNC(=O)Nc1ccc(F)cc1)N(CC)CC
InChIInChI=1S/C17H28FN3O2/c1-4-11-23-13-16(21(5-2)6-3)12-19-17(22)20-15-9-7-14(18)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3,(H2,19,20,22)
InChIKeyWMAMVKOIUPEVIC-UHFFFAOYSA-N
XLogP3.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea (CID 3070409) is 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea is CCCOCC(CNC(=O)Nc1ccc(F)cc1)N(CC)CC.
What is the InChIKey of 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea?
The InChIKey is WMAMVKOIUPEVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-4-11-23-13-16(21(5-2)6-3)12-19-17(22)20-15-9-7-14(18)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea?
1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea has a molecular weight of 325.43 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-3-propoxypropyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 3070409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).