3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea

C13H16BrN3O — CID 99836315

IUPAC3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)CCC#N)cc(C)c1Br
InChIInChI=1S/C13H16BrN3O/c1-9-7-11(8-10(2)12(9)14)16-13(18)17(3)6-4-5-15/h7-8H,4,6H2,1-3H3,(H,16,18)
InChIKeyOXDNXFVEXZWLFU-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.44
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea

3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea (PubChem CID 99836315) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
PubChem CID99836315
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)CCC#N)cc(C)c1Br
InChIInChI=1S/C13H16BrN3O/c1-9-7-11(8-10(2)12(9)14)16-13(18)17(3)6-4-5-15/h7-8H,4,6H2,1-3H3,(H,16,18)
InChIKeyOXDNXFVEXZWLFU-UHFFFAOYSA-N
XLogP3.44
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 3668090
1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 3643466
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 3860890
1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3732092
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
CID 3859282
5-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2,3-dimethylbenzoic acid
CID 63024009
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
2-amino-N-(4-bromo-3,5-dimethylphenyl)acetamide
CID 107574130
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea (CID 99836315) is 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea is Cc1cc(NC(=O)N(C)CCC#N)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea?
The InChIKey is OXDNXFVEXZWLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9-7-11(8-10(2)12(9)14)16-13(18)17(3)6-4-5-15/h7-8H,4,6H2,1-3H3,(H,16,18).
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea?
3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea has a molecular weight of 310.20 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea is sourced from PubChem (CID 99836315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).