3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea

C22H23FN2O2 — CID 1058724

IUPAC3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCc1ccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccc(C)c(C)c2)o1
InChIInChI=1S/C22H23FN2O2/c1-15-4-10-20(12-16(15)2)24-22(26)25(14-21-11-5-17(3)27-21)13-18-6-8-19(23)9-7-18/h4-12H,13-14H2,1-3H3,(H,24,26)
InChIKeyBJQGHNGJZQTEAU-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.58
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea (PubChem CID 1058724) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea
PubChem CID1058724
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCc1ccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccc(C)c(C)c2)o1
InChIInChI=1S/C22H23FN2O2/c1-15-4-10-20(12-16(15)2)24-22(26)25(14-21-11-5-17(3)27-21)13-18-6-8-19(23)9-7-18/h4-12H,13-14H2,1-3H3,(H,24,26)
InChIKeyBJQGHNGJZQTEAU-UHFFFAOYSA-N
XLogP5.58
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5101198
3-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 3882072
3-(2,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058711
2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4573036
2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3287374
[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4643429
2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4092311
2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 93109943
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(phenylcarbamoyl)amino]acetamide
CID 3616006
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 5052077
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 4014685
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058687

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea (CID 1058724) is 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccc(C)c(C)c2)o1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea?
The InChIKey is BJQGHNGJZQTEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-15-4-10-20(12-16(15)2)24-22(26)25(14-21-11-5-17(3)27-21)13-18-6-8-19(23)9-7-18/h4-12H,13-14H2,1-3H3,(H,24,26).
What are the key properties of 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea?
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea has a molecular weight of 366.44 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea is sourced from PubChem (CID 1058724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).