3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea

C14H21BrFN3O — CID 84599997

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea
SMILESCN(C)CCCN(C)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFN3O/c1-18(2)7-4-8-19(3)14(20)17-10-11-9-12(15)5-6-13(11)16/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,20)
InChIKeyBIYFJQFTRIRNMM-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.68
Rot. Bonds6

About 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea

3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea (PubChem CID 84599997) has the molecular formula C14H21BrFN3O and a molecular weight of 346.24 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea
PubChem CID84599997
Molecular FormulaC14H21BrFN3O
Molecular Weight346.24 g/mol
Exact Mass345.09
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea
SMILESCN(C)CCCN(C)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFN3O/c1-18(2)7-4-8-19(3)14(20)17-10-11-9-12(15)5-6-13(11)16/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,20)
InChIKeyBIYFJQFTRIRNMM-UHFFFAOYSA-N
XLogP2.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea 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-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
5-bromo-N-[3-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
CID 63693697
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697
1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea
CID 122560896
N-[(5-bromo-2-fluorophenyl)methyl]nonanamide
CID 65427676
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea (CID 84599997) is 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea is CN(C)CCCN(C)C(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea?
The InChIKey is BIYFJQFTRIRNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3O/c1-18(2)7-4-8-19(3)14(20)17-10-11-9-12(15)5-6-13(11)16/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,20).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea?
3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea has a molecular weight of 346.24 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea is sourced from PubChem (CID 84599997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).