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

C15H16BrN3O — CID 47014437

IUPAC1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(NC(=O)NCc1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O/c1-11(13-4-6-14(16)7-5-13)19-15(20)18-10-12-3-2-8-17-9-12/h2-9,11H,10H2,1H3,(H2,18,19,20)
InChIKeyVITDJEYAAJFOMM-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.40
Rot. Bonds4

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

1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 47014437) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID47014437
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(NC(=O)NCc1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O/c1-11(13-4-6-14(16)7-5-13)19-15(20)18-10-12-3-2-8-17-9-12/h2-9,11H,10H2,1H3,(H2,18,19,20)
InChIKeyVITDJEYAAJFOMM-UHFFFAOYSA-N
XLogP3.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 33252364
N-[4-[(1S)-1-(pyridin-3-ylmethylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 94038983
1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517850
1-[1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 42924542
1-[1-(2-methylphenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014443
N'-[1-(4-methoxyphenyl)ethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 3136550
3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
1-[(1R)-1-(4-chlorophenyl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 30259728
1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 19686584
1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 94028539

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea (CID 47014437) is 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea is CC(NC(=O)NCc1cccnc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is VITDJEYAAJFOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-11(13-4-6-14(16)7-5-13)19-15(20)18-10-12-3-2-8-17-9-12/h2-9,11H,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea?
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 334.22 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 47014437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).