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

C15H16BrN3O — CID 108902320

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCCc1ccc(Br)cc1)NCc1ccncc1
InChIInChI=1S/C15H16BrN3O/c16-14-3-1-12(2-4-14)7-10-18-15(20)19-11-13-5-8-17-9-6-13/h1-6,8-9H,7,10-11H2,(H2,18,19,20)
InChIKeyDQJAJYGWAQHHGL-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.89
Rot. Bonds5

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

1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 108902320) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID108902320
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCCc1ccc(Br)cc1)NCc1ccncc1
InChIInChI=1S/C15H16BrN3O/c16-14-3-1-12(2-4-14)7-10-18-15(20)19-11-13-5-8-17-9-6-13/h1-6,8-9H,7,10-11H2,(H2,18,19,20)
InChIKeyDQJAJYGWAQHHGL-UHFFFAOYSA-N
XLogP2.89
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
1-[2-(4-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884614
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 108902321
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
1-[(4-bromophenyl)methyl]-3-[2-(2-chlorophenyl)ethyl]urea
CID 108899597
1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217097
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
1-[2-(4-bromophenyl)ethyl]-3-ethenylurea
CID 108909361
1-(4-bromophenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 834417
1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea
CID 47051665
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea (CID 108902320) is 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCCc1ccc(Br)cc1)NCc1ccncc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is DQJAJYGWAQHHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c16-14-3-1-12(2-4-14)7-10-18-15(20)19-11-13-5-8-17-9-6-13/h1-6,8-9H,7,10-11H2,(H2,18,19,20).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea?
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 334.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 108902320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).