3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea

C16H18FN3O2 — CID 87009878

IUPAC3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCCOc1cc(F)ccc1NC(=O)N(C)Cc1ccncc1
InChIInChI=1S/C16H18FN3O2/c1-3-22-15-10-13(17)4-5-14(15)19-16(21)20(2)11-12-6-8-18-9-7-12/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyDXJKLFOCVIDYLV-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.28
Rot. Bonds5

About 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea

3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 87009878) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID87009878
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCCOc1cc(F)ccc1NC(=O)N(C)Cc1ccncc1
InChIInChI=1S/C16H18FN3O2/c1-3-22-15-10-13(17)4-5-14(15)19-16(21)20(2)11-12-6-8-18-9-7-12/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyDXJKLFOCVIDYLV-UHFFFAOYSA-N
XLogP3.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethoxy-4-fluorophenyl)-3-methoxyurea
CID 75415528
3-(2-ethoxy-4-fluorophenyl)-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 111790631
N-(2-ethoxy-4-fluorophenyl)-2-fluoropyridine-4-carboxamide
CID 61294013
3-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111453687
N-(3-fluorophenyl)-3-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]benzamide
CID 87010607
N'-benzyl-N-(2-ethoxy-4-methylphenyl)-N'-methyloxamide
CID 87039915
1-(2-chloro-3-pyridinyl)-3-(2-ethoxy-4-fluorophenyl)urea
CID 48788201
3,5-dibromo-N-(2-ethoxy-4-fluorophenyl)benzamide
CID 107980262
2-amino-N-(2-ethoxy-4-fluorophenyl)propanamide;hydrochloride
CID 119286702
3-[3-(2-methoxyethoxy)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 87010136
methyl 6-[(2-ethoxy-4-fluorophenyl)carbamoyl]pyridine-3-carboxylate
CID 87006237
methyl 4-[(2-ethoxy-4-fluorophenyl)carbamoyl]benzoate
CID 87006117

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 87009878) is 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea is CCOc1cc(F)ccc1NC(=O)N(C)Cc1ccncc1.
What is the InChIKey of 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is DXJKLFOCVIDYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-3-22-15-10-13(17)4-5-14(15)19-16(21)20(2)11-12-6-8-18-9-7-12/h4-10H,3,11H2,1-2H3,(H,19,21).
What are the key properties of 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 303.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-fluorophenyl)-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 87009878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).