1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea

C16H17BrN2O — CID 31770987

IUPAC1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H17BrN2O/c1-12-4-3-5-15(10-12)18-16(20)19(2)11-13-6-8-14(17)9-7-13/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyJLCSISUAAVRFOT-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.42
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea

1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea (PubChem CID 31770987) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
PubChem CID31770987
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H17BrN2O/c1-12-4-3-5-15(10-12)18-16(20)19(2)11-13-6-8-14(17)9-7-13/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyJLCSISUAAVRFOT-UHFFFAOYSA-N
XLogP4.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868392
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 27868795
N-methyl-4-[[methyl-[(3-methylphenyl)carbamoyl]amino]methyl]benzamide
CID 27734618
1-[(2-aminophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 43458533
1-(2-aminoethyl)-1-methyl-3-(3-methylphenyl)urea
CID 61350070
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea
CID 106441564
1-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 86856279
3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 27871674
ethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetate
CID 47406124

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea (CID 31770987) is 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)Cc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is JLCSISUAAVRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-12-4-3-5-15(10-12)18-16(20)19(2)11-13-6-8-14(17)9-7-13/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea?
1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 333.23 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 31770987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).