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

C13H18BrFN2O2 — CID 84595632

IUPAC3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
SMILESCCOCCN(C)C(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrFN2O2/c1-3-19-5-4-17(2)13(18)16-9-10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3,(H,16,18)
InChIKeyZAADCCJDHKELAC-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.77
Rot. Bonds6

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

3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea (PubChem CID 84595632) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
PubChem CID84595632
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
SMILESCCOCCN(C)C(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrFN2O2/c1-3-19-5-4-17(2)13(18)16-9-10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3,(H,16,18)
InChIKeyZAADCCJDHKELAC-UHFFFAOYSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
CID 2495387
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CID 47057317
1-[(4-Bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
CID 56787624
3-[(3-Bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
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CID 72137157
3-[(4-Bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
CID 91661468
1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 96516453
1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea
CID 97244626
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 99824396
(2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide
CID 124606259
1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea
CID 164632050
1-[(3-Bromophenyl)methyl]-3-(2-fluoroethyl)urea
CID 25119143

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea (CID 84595632) is 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea is CCOCCN(C)C(=O)NCc1cc(F)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea?
The InChIKey is ZAADCCJDHKELAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-3-19-5-4-17(2)13(18)16-9-10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3,(H,16,18).
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea?
3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea has a molecular weight of 333.20 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea is sourced from PubChem (CID 84595632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).