1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea

C13H19BrN2O3 — CID 108894589

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea
SMILESCOCCOCNC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O3/c1-18-8-9-19-10-16-13(17)15-7-6-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H2,15,16,17)
InChIKeyPUDGQQUKAZCJJF-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.91
Rot. Bonds8

About 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea

1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea (PubChem CID 108894589) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea
PubChem CID108894589
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea
SMILESCOCCOCNC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O3/c1-18-8-9-19-10-16-13(17)15-7-6-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H2,15,16,17)
InChIKeyPUDGQQUKAZCJJF-UHFFFAOYSA-N
XLogP1.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea 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

1-(2-methoxyethoxymethyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108894482
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-(4-bromophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894240
1-[2-(4-bromophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880428
1-[2-(4-fluorophenyl)ethyl]-3-(methoxymethyl)urea
CID 110675926
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47133600
1-(3-methoxypropyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 108891008
1-[2-(4-bromophenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910473
1-[2-(4-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884614
1-[2-(4-bromophenyl)ethyl]-3-ethenylurea
CID 108909361
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108902320
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea (CID 108894589) is 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea is COCCOCNC(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea?
The InChIKey is PUDGQQUKAZCJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-18-8-9-19-10-16-13(17)15-7-6-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea?
1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea has a molecular weight of 331.21 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea is sourced from PubChem (CID 108894589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).