3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea

C14H19BrN2O2 — CID 51094112

IUPAC3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
SMILESCc1ccc(NC(=O)N(C)CC2CCCO2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-10-5-6-13(12(15)8-10)16-14(18)17(2)9-11-4-3-7-19-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)
InChIKeyQIXGXMPGSBUTIB-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.40
Rot. Bonds3

About 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea

3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea (PubChem CID 51094112) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
PubChem CID51094112
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
SMILESCc1ccc(NC(=O)N(C)CC2CCCO2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-10-5-6-13(12(15)8-10)16-14(18)17(2)9-11-4-3-7-19-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)
InChIKeyQIXGXMPGSBUTIB-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
N-(2-bromo-4-methylphenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825232
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762
3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51108212
5-hydroxy-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]benzoic acid
CID 61435976
3-(2-bromo-4-methylphenyl)-1-ethyl-1-methylurea
CID 78917161
3-(2,4-dichloro-3-methylphenyl)-1-methyl-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125165219
N,N-dimethyl-2-[2-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]acetamide
CID 95258985
3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
CID 97279208
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597649
2-hydroxy-N,4-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436423
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125174332

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea (CID 51094112) is 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea is Cc1ccc(NC(=O)N(C)CC2CCCO2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea?
The InChIKey is QIXGXMPGSBUTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-5-6-13(12(15)8-10)16-14(18)17(2)9-11-4-3-7-19-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18).
What are the key properties of 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea?
3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 327.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 51094112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).