3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea

C16H25FN2O2 — CID 4170748

IUPAC3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea
SMILESCCNC(=O)N(CCCC(O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H25FN2O2/c1-4-18-16(21)19(12(2)3)11-5-6-15(20)13-7-9-14(17)10-8-13/h7-10,12,15,20H,4-6,11H2,1-3H3,(H,18,21)
InChIKeyBINCMFNRRCEONT-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.08
Rot. Bonds7

About 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea

3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea (PubChem CID 4170748) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea
PubChem CID4170748
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea
SMILESCCNC(=O)N(CCCC(O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H25FN2O2/c1-4-18-16(21)19(12(2)3)11-5-6-15(20)13-7-9-14(17)10-8-13/h7-10,12,15,20H,4-6,11H2,1-3H3,(H,18,21)
InChIKeyBINCMFNRRCEONT-UHFFFAOYSA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea?
The IUPAC name of 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea (CID 4170748) is 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea?
The canonical SMILES for 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea is CCNC(=O)N(CCCC(O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea?
The InChIKey is BINCMFNRRCEONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-4-18-16(21)19(12(2)3)11-5-6-15(20)13-7-9-14(17)10-8-13/h7-10,12,15,20H,4-6,11H2,1-3H3,(H,18,21).
What are the key properties of 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea?
3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea has a molecular weight of 296.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-propan-2-ylurea is sourced from PubChem (CID 4170748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).