1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

C21H22FN3O — CID 20951130

IUPAC1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1ccc(C)c(NC(=O)NCc2cccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H22FN3O/c1-15-8-9-16(2)20(11-15)24-21(26)23-13-19-7-4-10-25(19)14-17-5-3-6-18(22)12-17/h3-12H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyFJPVVNXOWDGHEJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.61
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 20951130) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID20951130
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1ccc(C)c(NC(=O)NCc2cccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H22FN3O/c1-15-8-9-16(2)20(11-15)24-21(26)23-13-19-7-4-10-25(19)14-17-5-3-6-18(22)12-17/h3-12H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyFJPVVNXOWDGHEJ-UHFFFAOYSA-N
XLogP4.61
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951469
1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951135
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20951156
1-cyclopentyl-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951170
1-(2-fluorophenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951349
1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951319
3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 4242402
methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
CID 20951247
1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea
CID 108898947
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-phenylethyl)urea
CID 20951294
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951100

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (CID 20951130) is 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1ccc(C)c(NC(=O)NCc2cccn2Cc2cccc(F)c2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is FJPVVNXOWDGHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-15-8-9-16(2)20(11-15)24-21(26)23-13-19-7-4-10-25(19)14-17-5-3-6-18(22)12-17/h3-12H,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 351.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 20951130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).