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

C17H19FN2O2 — CID 108878547

IUPAC1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea
SMILESCc1cccc(OCNC(=O)NCc2cccc(F)c2)c1C
InChIInChI=1S/C17H19FN2O2/c1-12-5-3-8-16(13(12)2)22-11-20-17(21)19-10-14-6-4-7-15(18)9-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyNDEGAELQGBIANN-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.28
Rot. Bonds5

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

1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 108878547) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID108878547
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea
SMILESCc1cccc(OCNC(=O)NCc2cccc(F)c2)c1C
InChIInChI=1S/C17H19FN2O2/c1-12-5-3-8-16(13(12)2)22-11-20-17(21)19-10-14-6-4-7-15(18)9-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyNDEGAELQGBIANN-UHFFFAOYSA-N
XLogP3.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.28
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-dimethylphenoxy)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108878546
1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108878491
ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
CID 108898601
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
N-[(3-fluorophenyl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 52570640
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
1-[2-(4-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898570
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398
1-(3,4-dimethylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47192342
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea (CID 108878547) is 1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea is Cc1cccc(OCNC(=O)NCc2cccc(F)c2)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is NDEGAELQGBIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-12-5-3-8-16(13(12)2)22-11-20-17(21)19-10-14-6-4-7-15(18)9-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea?
1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 302.35 g/mol, XLogP of 3.28, 5 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-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 108878547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).