1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea

C12H16BrN3O — CID 117235629

IUPAC1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea
SMILESO=C(NCc1ccc(Br)cc1)NCC1CNC1
InChIInChI=1S/C12H16BrN3O/c13-11-3-1-9(2-4-11)7-15-12(17)16-8-10-5-14-6-10/h1-4,10,14H,5-8H2,(H2,15,16,17)
InChIKeyMYGGTAZNLUPLAF-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.47
Rot. Bonds4

About 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea

1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea (PubChem CID 117235629) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea
PubChem CID117235629
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea
SMILESO=C(NCc1ccc(Br)cc1)NCC1CNC1
InChIInChI=1S/C12H16BrN3O/c13-11-3-1-9(2-4-11)7-15-12(17)16-8-10-5-14-6-10/h1-4,10,14H,5-8H2,(H2,15,16,17)
InChIKeyMYGGTAZNLUPLAF-UHFFFAOYSA-N
XLogP1.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-3-ylmethyl)-3-benzylurea
CID 117235420
1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 97012059
1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235419
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
1-[(4-fluorophenyl)methyl]-3-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835587
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111106655
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 86813740
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea?
The IUPAC name of 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea (CID 117235629) is 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea is O=C(NCc1ccc(Br)cc1)NCC1CNC1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea?
The InChIKey is MYGGTAZNLUPLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-11-3-1-9(2-4-11)7-15-12(17)16-8-10-5-14-6-10/h1-4,10,14H,5-8H2,(H2,15,16,17).
What are the key properties of 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea?
1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea has a molecular weight of 298.18 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea is sourced from PubChem (CID 117235629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).