3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea

C17H20FN3O2 — CID 78889802

IUPAC3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCCOc1cc(CNC(=O)N(C)Cc2cccc(F)c2)ccn1
InChIInChI=1S/C17H20FN3O2/c1-3-23-16-10-13(7-8-19-16)11-20-17(22)21(2)12-14-5-4-6-15(18)9-14/h4-10H,3,11-12H2,1-2H3,(H,20,22)
InChIKeyWGTQXMFERALESC-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.96
Rot. Bonds6

About 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea

3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea (PubChem CID 78889802) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
PubChem CID78889802
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCCOc1cc(CNC(=O)N(C)Cc2cccc(F)c2)ccn1
InChIInChI=1S/C17H20FN3O2/c1-3-23-16-10-13(7-8-19-16)11-20-17(22)21(2)12-14-5-4-6-15(18)9-14/h4-10H,3,11-12H2,1-2H3,(H,20,22)
InChIKeyWGTQXMFERALESC-UHFFFAOYSA-N
XLogP2.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)methyl]-1-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea
CID 53185039
1-[(3-fluorophenyl)methyl]-1-methyl-3-[(2-methylphenyl)methyl]urea
CID 86916303
3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78891504
2-(3-fluorophenyl)-N-[[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]methyl]acetamide
CID 171787172
ethane;2-(3-fluorophenyl)-N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]acetamide
CID 171787042
1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 35671432
2,3-difluoro-N-[(3-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 105380305
1-benzyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylurea
CID 60610844
3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 60610815
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]urea
CID 87004226
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 53184961
1-benzyl-3-[(3-fluorophenyl)methyl]-1-phenylurea
CID 108898536

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea (CID 78889802) is 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea is CCOc1cc(CNC(=O)N(C)Cc2cccc(F)c2)ccn1.
What is the InChIKey of 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is WGTQXMFERALESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-3-23-16-10-13(7-8-19-16)11-20-17(22)21(2)12-14-5-4-6-15(18)9-14/h4-10H,3,11-12H2,1-2H3,(H,20,22).
What are the key properties of 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 317.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 78889802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).