1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea

C16H23BrN4O — CID 173447145

IUPAC1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea
SMILES[H]/N=C(/NC(=O)N(CCC)c1c(C)cccc1Br)N1CCCC1
InChIInChI=1S/C16H23BrN4O/c1-3-9-21(14-12(2)7-6-8-13(14)17)16(22)19-15(18)20-10-4-5-11-20/h6-8H,3-5,9-11H2,1-2H3,(H2,18,19,22)
InChIKeyHACBQFJHDDJPRZ-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.71
Rot. Bonds3

About 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea

1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea (PubChem CID 173447145) has the molecular formula C16H23BrN4O and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea.

Molecular Properties

Compound Name1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea
PubChem CID173447145
Molecular FormulaC16H23BrN4O
Molecular Weight367.29 g/mol
Exact Mass366.11
IUPAC Name1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea
SMILES[H]/N=C(/NC(=O)N(CCC)c1c(C)cccc1Br)N1CCCC1
InChIInChI=1S/C16H23BrN4O/c1-3-9-21(14-12(2)7-6-8-13(14)17)16(22)19-15(18)20-10-4-5-11-20/h6-8H,3-5,9-11H2,1-2H3,(H2,18,19,22)
InChIKeyHACBQFJHDDJPRZ-UHFFFAOYSA-N
XLogP3.71
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea?
The IUPAC name of 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea (CID 173447145) is 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea.
What is the SMILES notation for 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea?
The canonical SMILES for 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea is [H]/N=C(/NC(=O)N(CCC)c1c(C)cccc1Br)N1CCCC1.
What is the InChIKey of 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea?
The InChIKey is HACBQFJHDDJPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O/c1-3-9-21(14-12(2)7-6-8-13(14)17)16(22)19-15(18)20-10-4-5-11-20/h6-8H,3-5,9-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea?
1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea has a molecular weight of 367.29 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea is sourced from PubChem (CID 173447145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).