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

C16H18BrN3O — CID 24768232

IUPAC1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea
SMILESCc1cccc(NCCNC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C16H18BrN3O/c1-12-5-4-6-13(11-12)18-9-10-19-16(21)20-15-8-3-2-7-14(15)17/h2-8,11,18H,9-10H2,1H3,(H2,19,20,21)
InChIKeyZHIILYBYAZTTPK-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.99
Rot. Bonds5

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

1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea (PubChem CID 24768232) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea
PubChem CID24768232
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea
SMILESCc1cccc(NCCNC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C16H18BrN3O/c1-12-5-4-6-13(11-12)18-9-10-19-16(21)20-15-8-3-2-7-14(15)17/h2-8,11,18H,9-10H2,1H3,(H2,19,20,21)
InChIKeyZHIILYBYAZTTPK-UHFFFAOYSA-N
XLogP3.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 9842609
1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984
1-(3-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 3498030
1-(4-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 3713930
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-methylphenyl)urea
CID 4996665
1-(2-bromophenyl)-3-[(3R)-1-(3-fluorophenyl)pyrrolidin-3-yl]urea
CID 10177660
1-(2-bromophenyl)-3-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]urea
CID 10199387
1-(2-bromophenyl)-3-[(3R)-1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]urea
CID 10222094
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
1-(2-Bromophenyl)-3-{2-[ethyl(phenyl)amino]ethyl}urea
CID 24768236
1-(2-Bromophenyl)-3-{2-[ethyl(2-methylphenyl)amino]ethyl}urea
CID 24768237

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea (CID 24768232) is 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea is Cc1cccc(NCCNC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea?
The InChIKey is ZHIILYBYAZTTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-12-5-4-6-13(11-12)18-9-10-19-16(21)20-15-8-3-2-7-14(15)17/h2-8,11,18H,9-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea?
1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea has a molecular weight of 348.24 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[2-(3-methylanilino)ethyl]urea is sourced from PubChem (CID 24768232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).