1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea

C16H25FN2O3 — CID 71936824

IUPAC1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea
SMILESCC(C)COCCCNC(=O)NCC(O)c1cccc(F)c1
InChIInChI=1S/C16H25FN2O3/c1-12(2)11-22-8-4-7-18-16(21)19-10-15(20)13-5-3-6-14(17)9-13/h3,5-6,9,12,15,20H,4,7-8,10-11H2,1-2H3,(H2,18,19,21)
InChIKeyRZQVZUUHLOYRFE-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.22
Rot. Bonds9

About 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea

1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea (PubChem CID 71936824) has the molecular formula C16H25FN2O3 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea
PubChem CID71936824
Molecular FormulaC16H25FN2O3
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Name1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea
SMILESCC(C)COCCCNC(=O)NCC(O)c1cccc(F)c1
InChIInChI=1S/C16H25FN2O3/c1-12(2)11-22-8-4-7-18-16(21)19-10-15(20)13-5-3-6-14(17)9-13/h3,5-6,9,12,15,20H,4,7-8,10-11H2,1-2H3,(H2,18,19,21)
InChIKeyRZQVZUUHLOYRFE-UHFFFAOYSA-N
XLogP2.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
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-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea (CID 71936824) is 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea is CC(C)COCCCNC(=O)NCC(O)c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The InChIKey is RZQVZUUHLOYRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-12(2)11-22-8-4-7-18-16(21)19-10-15(20)13-5-3-6-14(17)9-13/h3,5-6,9,12,15,20H,4,7-8,10-11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea?
1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea has a molecular weight of 312.38 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-methylpropoxy)propyl]urea is sourced from PubChem (CID 71936824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).