3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea

C15H23BrN2O2 — CID 111117205

IUPAC3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NCc1ccc(Br)cc1C
InChIInChI=1S/C15H23BrN2O2/c1-3-4-7-18(8-9-19)15(20)17-11-13-5-6-14(16)10-12(13)2/h5-6,10,19H,3-4,7-9,11H2,1-2H3,(H,17,20)
InChIKeyXMZLVBBWJWNARE-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.06
Rot. Bonds7

About 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea

3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea (PubChem CID 111117205) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.26 g/mol. Its IUPAC name is 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea
PubChem CID111117205
Molecular FormulaC15H23BrN2O2
Molecular Weight343.26 g/mol
Exact Mass342.09
IUPAC Name3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NCc1ccc(Br)cc1C
InChIInChI=1S/C15H23BrN2O2/c1-3-4-7-18(8-9-19)15(20)17-11-13-5-6-14(16)10-12(13)2/h5-6,10,19H,3-4,7-9,11H2,1-2H3,(H,17,20)
InChIKeyXMZLVBBWJWNARE-UHFFFAOYSA-N
XLogP3.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-Bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
CID 84595632
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol
CID 97224907
1-[(5-Bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 99824131
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 99824396
N-[(5-bromo-2-methylphenyl)methyl]-2-ethoxyacetamide
CID 99826017
5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 100671081
1-[(3-Bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 59050755
3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea
CID 70219761
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139375
2-[[[(3-Bromo-2-fluoro-6-methylphenyl)methylamino]-sulfanylmethyl]amino]ethanol
CID 145578856
1-[(3-Bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol
CID 169150648
1-[2-(5-Bromo-2-fluorophenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 48716645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea (CID 111117205) is 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)NCc1ccc(Br)cc1C.
What is the InChIKey of 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea?
The InChIKey is XMZLVBBWJWNARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-3-4-7-18(8-9-19)15(20)17-11-13-5-6-14(16)10-12(13)2/h5-6,10,19H,3-4,7-9,11H2,1-2H3,(H,17,20).
What are the key properties of 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea?
3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea has a molecular weight of 343.26 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111117205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).