3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea

C17H19FN2O3 — CID 86986919

IUPAC3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)Cc2cccc(F)c2)cc1OC
InChIInChI=1S/C17H19FN2O3/c1-20(11-12-5-4-6-13(18)9-12)17(21)19-14-7-8-15(22-2)16(10-14)23-3/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeySPJAUYWHJWGMBR-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.51
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea

3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea (PubChem CID 86986919) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
PubChem CID86986919
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)Cc2cccc(F)c2)cc1OC
InChIInChI=1S/C17H19FN2O3/c1-20(11-12-5-4-6-13(18)9-12)17(21)19-14-7-8-15(22-2)16(10-14)23-3/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeySPJAUYWHJWGMBR-UHFFFAOYSA-N
XLogP3.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86988074
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 86988170
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
N-[4-fluoro-3-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]phenyl]acetamide
CID 86988362
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
2-[3-(difluoromethoxy)-4-methoxyanilino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 134039310
1-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1-methylurea
CID 55696349
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 87044605
N'-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]propanediamide
CID 22137941

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea (CID 86986919) is 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea is COc1ccc(NC(=O)N(C)Cc2cccc(F)c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is SPJAUYWHJWGMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-20(11-12-5-4-6-13(18)9-12)17(21)19-14-7-8-15(22-2)16(10-14)23-3/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea?
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 318.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 86986919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).