1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea

C13H18BrN3O — CID 6468112

IUPAC1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H18BrN3O/c1-17-8-6-12(7-9-17)16-13(18)15-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3,(H2,15,16,18)
InChIKeyJAZJPOBKVQABNJ-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.66
Rot. Bonds2

About 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea

1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea (PubChem CID 6468112) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea
PubChem CID6468112
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H18BrN3O/c1-17-8-6-12(7-9-17)16-13(18)15-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3,(H2,15,16,18)
InChIKeyJAZJPOBKVQABNJ-UHFFFAOYSA-N
XLogP2.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea (CID 6468112) is 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is JAZJPOBKVQABNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-17-8-6-12(7-9-17)16-13(18)15-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3,(H2,15,16,18).
What are the key properties of 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea?
1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 312.21 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 6468112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).