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

C15H16BrN3O — CID 108901652

IUPAC1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCCc1cccc(Br)c1)NCc1ccncc1
InChIInChI=1S/C15H16BrN3O/c16-14-3-1-2-12(10-14)6-9-18-15(20)19-11-13-4-7-17-8-5-13/h1-5,7-8,10H,6,9,11H2,(H2,18,19,20)
InChIKeyZFGDWHHVPAQEAI-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.89
Rot. Bonds5

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

1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 108901652) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID108901652
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCCc1cccc(Br)c1)NCc1ccncc1
InChIInChI=1S/C15H16BrN3O/c16-14-3-1-2-12(10-14)6-9-18-15(20)19-11-13-4-7-17-8-5-13/h1-5,7-8,10H,6,9,11H2,(H2,18,19,20)
InChIKeyZFGDWHHVPAQEAI-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-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108902320
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-[2-(3-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884611
1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108898959
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668
2-(3-bromophenyl)-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]acetamide
CID 112993174
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778314
1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea
CID 108893891
1-[2-(3-bromophenyl)ethyl]-3-pyridin-2-ylurea
CID 108894672
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea (CID 108901652) is 1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCCc1cccc(Br)c1)NCc1ccncc1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is ZFGDWHHVPAQEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c16-14-3-1-2-12(10-14)6-9-18-15(20)19-11-13-4-7-17-8-5-13/h1-5,7-8,10H,6,9,11H2,(H2,18,19,20).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea?
1-[2-(3-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-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 108901652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).