1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea

C21H22FN3O2 — CID 20928479

IUPAC1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCc1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FN3O2/c1-14-12-16(15(2)25(14)18-10-8-17(22)9-11-18)13-23-21(26)24-19-6-4-5-7-20(19)27-3/h4-12H,13H2,1-3H3,(H2,23,24,26)
InChIKeyMHUATRNRFXOQJH-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.56
Rot. Bonds5

About 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea

1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 20928479) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea
PubChem CID20928479
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCc1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FN3O2/c1-14-12-16(15(2)25(14)18-10-8-17(22)9-11-18)13-23-21(26)24-19-6-4-5-7-20(19)27-3/h4-12H,13H2,1-3H3,(H2,23,24,26)
InChIKeyMHUATRNRFXOQJH-UHFFFAOYSA-N
XLogP4.56
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928640
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 2572789
1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928482
1-(2,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928452
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
1-(3-methoxyphenyl)-3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928656
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(2-methoxyphenyl)urea
CID 121016835
methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928699
1-[(2-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 970798
1-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3723719
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea (CID 20928479) is 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCc1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea?
The InChIKey is MHUATRNRFXOQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14-12-16(15(2)25(14)18-10-8-17(22)9-11-18)13-23-21(26)24-19-6-4-5-7-20(19)27-3/h4-12H,13H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea?
1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 367.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 20928479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).