1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea

C17H19BrN2O — CID 108899366

IUPAC1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrN2O/c1-12(2)14-5-9-16(10-6-14)20-17(21)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21)
InChIKeyLKQLAOIQWSEXFF-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.89
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea

1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 108899366) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID108899366
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrN2O/c1-12(2)14-5-9-16(10-6-14)20-17(21)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21)
InChIKeyLKQLAOIQWSEXFF-UHFFFAOYSA-N
XLogP4.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
CID 108899454
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
CID 155612864
1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 86830614
1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
CID 166706416
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
1-[(3-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 3444082
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 24605074

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea (CID 108899366) is 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is LKQLAOIQWSEXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-12(2)14-5-9-16(10-6-14)20-17(21)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 347.26 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 108899366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).