1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea

C18H21FN2O2 — CID 108878491

IUPAC1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESCc1cccc(OCNC(=O)NCCc2ccc(F)cc2)c1C
InChIInChI=1S/C18H21FN2O2/c1-13-4-3-5-17(14(13)2)23-12-21-18(22)20-11-10-15-6-8-16(19)9-7-15/h3-9H,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyYWWHYMGYKNJDAK-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.32
Rot. Bonds6

About 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea

1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 108878491) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID108878491
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESCc1cccc(OCNC(=O)NCCc2ccc(F)cc2)c1C
InChIInChI=1S/C18H21FN2O2/c1-13-4-3-5-17(14(13)2)23-12-21-18(22)20-11-10-15-6-8-16(19)9-7-15/h3-9H,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyYWWHYMGYKNJDAK-UHFFFAOYSA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878449
1-[2-(4-fluorophenyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
CID 108893063
(2R)-2-(2,3-dimethylphenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 39710056
1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108878547
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982035
1-[2-(4-fluorophenyl)ethyl]-3-(methoxymethyl)urea
CID 110675926
1-[2-(2-chlorophenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878554
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880426
1-[2-(4-chlorophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880427
1-[2-(4-bromophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880428

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 108878491) is 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea is Cc1cccc(OCNC(=O)NCCc2ccc(F)cc2)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is YWWHYMGYKNJDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-13-4-3-5-17(14(13)2)23-12-21-18(22)20-11-10-15-6-8-16(19)9-7-15/h3-9H,10-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 316.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 108878491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).