1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea

C17H18FN3O4 — CID 112839901

IUPAC1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)N(C)CCOc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O4/c1-12-11-14(5-8-16(12)21(23)24)19-17(22)20(2)9-10-25-15-6-3-13(18)4-7-15/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyRTYKJCDYMFHDOV-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.59
Rot. Bonds6

About 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea

1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea (PubChem CID 112839901) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
PubChem CID112839901
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)N(C)CCOc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O4/c1-12-11-14(5-8-16(12)21(23)24)19-17(22)20(2)9-10-25-15-6-3-13(18)4-7-15/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyRTYKJCDYMFHDOV-UHFFFAOYSA-N
XLogP3.59
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea (CID 112839901) is 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea is Cc1cc(NC(=O)N(C)CCOc2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea?
The InChIKey is RTYKJCDYMFHDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-12-11-14(5-8-16(12)21(23)24)19-17(22)20(2)9-10-25-15-6-3-13(18)4-7-15/h3-8,11H,9-10H2,1-2H3,(H,19,22).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea?
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea has a molecular weight of 347.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 112839901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).