3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea

C16H18BrN3O — CID 108869272

IUPAC3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
SMILESCCN(CCc1ccncc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O/c1-2-20(12-9-13-7-10-18-11-8-13)16(21)19-15-5-3-14(17)4-6-15/h3-8,10-11H,2,9,12H2,1H3,(H,19,21)
InChIKeyQNHVPPOQPGDHTM-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.94
Rot. Bonds5

About 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea

3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea (PubChem CID 108869272) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
PubChem CID108869272
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
SMILESCCN(CCc1ccncc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O/c1-2-20(12-9-13-7-10-18-11-8-13)16(21)19-15-5-3-14(17)4-6-15/h3-8,10-11H,2,9,12H2,1H3,(H,19,21)
InChIKeyQNHVPPOQPGDHTM-UHFFFAOYSA-N
XLogP3.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetamido-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110757168
N'-ethyl-N-(4-fluorophenyl)-N'-(2-pyridin-4-ylethyl)oxamide
CID 108512603
1-ethyl-3-(2-fluorophenyl)-1-(2-pyridin-4-ylethyl)urea
CID 108866844
N,N,N'-triethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108526067
N-[4-(dimethylamino)phenyl]-N'-ethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108527350
1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea
CID 108872612
3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
CID 108864796
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 17180082
3-[(E)-2-(2-bromophenyl)ethenyl]-1-ethyl-1-(2-pyridin-4-ylethyl)urea
CID 108905138
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-(2-pyridin-4-ylethyl)urea
CID 108902141
N'-ethyl-N-(3-methylphenyl)-N'-(2-pyridin-4-ylethyl)oxamide
CID 108515686
2-bromo-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110755663

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea (CID 108869272) is 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea is CCN(CCc1ccncc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is QNHVPPOQPGDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-2-20(12-9-13-7-10-18-11-8-13)16(21)19-15-5-3-14(17)4-6-15/h3-8,10-11H,2,9,12H2,1H3,(H,19,21).
What are the key properties of 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea?
3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 348.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 108869272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).