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

C15H16BrN3O2 — CID 112971288

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCOc1ccc(Br)cc1)NCc1cccnc1
InChIInChI=1S/C15H16BrN3O2/c16-13-3-5-14(6-4-13)21-9-8-18-15(20)19-11-12-2-1-7-17-10-12/h1-7,10H,8-9,11H2,(H2,18,19,20)
InChIKeyQXJWOVAIDZYKBL-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.72
Rot. Bonds6

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

1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 112971288) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID112971288
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCOc1ccc(Br)cc1)NCc1cccnc1
InChIInChI=1S/C15H16BrN3O2/c16-13-3-5-14(6-4-13)21-9-8-18-15(20)19-11-12-2-1-7-17-10-12/h1-7,10H,8-9,11H2,(H2,18,19,20)
InChIKeyQXJWOVAIDZYKBL-UHFFFAOYSA-N
XLogP2.72
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 60573209
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281
3-(3-bromophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51155626
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112975469
5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide
CID 154857551
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
4-bromo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 8852438
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 36873297
3-(4-ethylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 108795745

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea (CID 112971288) is 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCCOc1ccc(Br)cc1)NCc1cccnc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is QXJWOVAIDZYKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-13-3-5-14(6-4-13)21-9-8-18-15(20)19-11-12-2-1-7-17-10-12/h1-7,10H,8-9,11H2,(H2,18,19,20).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea?
1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 350.22 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 112971288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).