1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea

C17H19BrN2O2 — CID 112971158

IUPAC1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O2/c1-20(13-14-6-3-2-4-7-14)17(21)19-10-11-22-16-9-5-8-15(18)12-16/h2-9,12H,10-11,13H2,1H3,(H,19,21)
InChIKeyZELCJVOQTNHEQP-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.67
Rot. Bonds6

About 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea

1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea (PubChem CID 112971158) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea
PubChem CID112971158
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O2/c1-20(13-14-6-3-2-4-7-14)17(21)19-10-11-22-16-9-5-8-15(18)12-16/h2-9,12H,10-11,13H2,1H3,(H,19,21)
InChIKeyZELCJVOQTNHEQP-UHFFFAOYSA-N
XLogP3.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.67
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

1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972527
3-[2-(3-ethylphenoxy)ethyl]-1-methyl-1-phenylurea
CID 112971905
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
1-benzyl-1-methyl-3-(phenoxymethyl)urea
CID 108888867
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
CID 112971306
1-benzyl-3-[4-(4-fluorophenoxy)butyl]-1-methylurea
CID 33403769
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea (CID 112971158) is 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea is CN(Cc1ccccc1)C(=O)NCCOc1cccc(Br)c1.
What is the InChIKey of 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea?
The InChIKey is ZELCJVOQTNHEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-20(13-14-6-3-2-4-7-14)17(21)19-10-11-22-16-9-5-8-15(18)12-16/h2-9,12H,10-11,13H2,1H3,(H,19,21).
What are the key properties of 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea?
1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea has a molecular weight of 363.26 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea is sourced from PubChem (CID 112971158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).