1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea

C12H14BrN3O — CID 108900661

IUPAC1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
SMILESN#CCCNC(=O)NCCc1ccccc1Br
InChIInChI=1S/C12H14BrN3O/c13-11-5-2-1-4-10(11)6-9-16-12(17)15-8-3-7-14/h1-2,4-5H,3,6,8-9H2,(H2,15,16,17)
InChIKeyNDBIZCSNLXXSBO-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.20
Rot. Bonds5

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

1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea (PubChem CID 108900661) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
PubChem CID108900661
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
SMILESN#CCCNC(=O)NCCc1ccccc1Br
InChIInChI=1S/C12H14BrN3O/c13-11-5-2-1-4-10(11)6-9-16-12(17)15-8-3-7-14/h1-2,4-5H,3,6,8-9H2,(H2,15,16,17)
InChIKeyNDBIZCSNLXXSBO-UHFFFAOYSA-N
XLogP2.20
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)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-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
1-[2-(2-bromophenyl)ethyl]-3-(4-chlorophenyl)urea
CID 108868699
1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
CID 108900609
1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
CID 108910838
1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea
CID 108870510
1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
CID 108914513
1-[2-(2-bromophenyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108911211
4-amino-N-[2-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 115156135
1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea (CID 108900661) is 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea is N#CCCNC(=O)NCCc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea?
The InChIKey is NDBIZCSNLXXSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c13-11-5-2-1-4-10(11)6-9-16-12(17)15-8-3-7-14/h1-2,4-5H,3,6,8-9H2,(H2,15,16,17).
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea?
1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea has a molecular weight of 296.17 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea is sourced from PubChem (CID 108900661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).