1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea

C18H21FN2O — CID 108867733

IUPAC1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCC(C)c1ccccc1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2O/c1-3-13(2)16-6-4-5-7-17(16)21-18(22)20-12-14-8-10-15(19)11-9-14/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22)
InChIKeyNSJKNHCTPAXDHI-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.66
Rot. Bonds5

About 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea

1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 108867733) has the molecular formula C18H21FN2O and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID108867733
Molecular FormulaC18H21FN2O
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCC(C)c1ccccc1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2O/c1-3-13(2)16-6-4-5-7-17(16)21-18(22)20-12-14-8-10-15(19)11-9-14/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22)
InChIKeyNSJKNHCTPAXDHI-UHFFFAOYSA-N
XLogP4.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 108899158
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 1122525
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 9252027
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
1-[(4-fluorophenyl)methyl]-3-(2-propoxyphenyl)urea
CID 38197539
1-(2-butan-2-ylphenyl)-3-prop-1-en-2-ylurea
CID 108910430
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
1-(2-butan-2-ylphenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 108900398
N-(2-butan-2-ylphenyl)-3-chloro-2-methylpropanamide
CID 55110758
1-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109054696
1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878520

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea (CID 108867733) is 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea is CCC(C)c1ccccc1NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is NSJKNHCTPAXDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O/c1-3-13(2)16-6-4-5-7-17(16)21-18(22)20-12-14-8-10-15(19)11-9-14/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea?
1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 300.38 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 108867733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).