3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea

C17H20BrN3O2 — CID 112971297

IUPAC3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCN(CCc1ccncc1)C(=O)NCCOc1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O2/c1-21(12-8-14-6-9-19-10-7-14)17(22)20-11-13-23-16-4-2-15(18)3-5-16/h2-7,9-10H,8,11-13H2,1H3,(H,20,22)
InChIKeyUZKFIRRBHGTMDX-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.11
Rot. Bonds7

About 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea

3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea (PubChem CID 112971297) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
PubChem CID112971297
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCN(CCc1ccncc1)C(=O)NCCOc1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O2/c1-21(12-8-14-6-9-19-10-7-14)17(22)20-11-13-23-16-4-2-15(18)3-5-16/h2-7,9-10H,8,11-13H2,1H3,(H,20,22)
InChIKeyUZKFIRRBHGTMDX-UHFFFAOYSA-N
XLogP3.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.11
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-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 112972848
1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974290
3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019494
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea
CID 86998973
1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108989235
N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-3-phenoxypropanamide
CID 112993704
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 113217368
N-methyl-4-(2-methylpropoxy)-N-(2-pyridin-4-ylethyl)benzamide
CID 110440864
3-[2-(3-chlorophenyl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989264
(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 107838620
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 108990542

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea (CID 112971297) is 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea is CN(CCc1ccncc1)C(=O)NCCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is UZKFIRRBHGTMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-21(12-8-14-6-9-19-10-7-14)17(22)20-11-13-23-16-4-2-15(18)3-5-16/h2-7,9-10H,8,11-13H2,1H3,(H,20,22).
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 378.27 g/mol, XLogP of 3.11, 7 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-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 112971297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).