3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea

C12H14BrN3O — CID 3668090

IUPAC3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
SMILESCc1cc(Br)ccc1NC(=O)N(C)CCC#N
InChIInChI=1S/C12H14BrN3O/c1-9-8-10(13)4-5-11(9)15-12(17)16(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3,(H,15,17)
InChIKeyGWVIEMYDCLPNGJ-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.13
Rot. Bonds3

About 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea

3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea (PubChem CID 3668090) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
PubChem CID3668090
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
SMILESCc1cc(Br)ccc1NC(=O)N(C)CCC#N
InChIInChI=1S/C12H14BrN3O/c1-9-8-10(13)4-5-11(9)15-12(17)16(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3,(H,15,17)
InChIKeyGWVIEMYDCLPNGJ-UHFFFAOYSA-N
XLogP3.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 99836315
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
CID 3859282
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107799746
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
CID 9303278
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 3860890
3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578954
5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide
CID 99149210
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea (CID 3668090) is 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea is Cc1cc(Br)ccc1NC(=O)N(C)CCC#N.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea?
The InChIKey is GWVIEMYDCLPNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-9-8-10(13)4-5-11(9)15-12(17)16(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3,(H,15,17).
What are the key properties of 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea?
3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea has a molecular weight of 296.17 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea is sourced from PubChem (CID 3668090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).