3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea

C16H23BrN2O3 — CID 86861539

IUPAC3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCN(CC1CCCCO1)C(=O)NCCOc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O3/c1-19(12-15-4-2-3-10-21-15)16(20)18-9-11-22-14-7-5-13(17)6-8-14/h5-8,15H,2-4,9-12H2,1H3,(H,18,20)
InChIKeyHEPNHTZUMSRHHU-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.04
Rot. Bonds6

About 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea

3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea (PubChem CID 86861539) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
PubChem CID86861539
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCN(CC1CCCCO1)C(=O)NCCOc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O3/c1-19(12-15-4-2-3-10-21-15)16(20)18-9-11-22-14-7-5-13(17)6-8-14/h5-8,15H,2-4,9-12H2,1H3,(H,18,20)
InChIKeyHEPNHTZUMSRHHU-UHFFFAOYSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
CID 115589808
3-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86826801
3-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 122150742
oxan-2-ylmethyl 2-(4-bromophenoxy)acetate
CID 78769379
1-methyl-3-[2-(2-methylimidazol-1-yl)ethyl]-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125145804
2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61436031
2-[4-(aminomethyl)phenoxy]-N-methyl-N-(oxan-2-ylmethyl)acetamide
CID 61430922
N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide
CID 113053401
1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 121499289
1-[2-(4-bromophenoxy)ethyl]-3-cyclohexylurea
CID 47467269
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[(2S)-oxan-2-yl]methyl]propanamide
CID 96998499

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea (CID 86861539) is 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea is CN(CC1CCCCO1)C(=O)NCCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The InChIKey is HEPNHTZUMSRHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-19(12-15-4-2-3-10-21-15)16(20)18-9-11-22-14-7-5-13(17)6-8-14/h5-8,15H,2-4,9-12H2,1H3,(H,18,20).
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea has a molecular weight of 371.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea is sourced from PubChem (CID 86861539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).