3-(3-bromophenyl)-1-heptyl-1-propylurea

C17H27BrN2O — CID 141136660

IUPAC3-(3-bromophenyl)-1-heptyl-1-propylurea
SMILESCCCCCCCN(CCC)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-3-5-6-7-8-13-20(12-4-2)17(21)19-16-11-9-10-15(18)14-16/h9-11,14H,3-8,12-13H2,1-2H3,(H,19,21)
InChIKeyYOYJBDVCNSKIEI-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.66
Rot. Bonds9

About 3-(3-bromophenyl)-1-heptyl-1-propylurea

3-(3-bromophenyl)-1-heptyl-1-propylurea (PubChem CID 141136660) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-heptyl-1-propylurea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-heptyl-1-propylurea
PubChem CID141136660
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name3-(3-bromophenyl)-1-heptyl-1-propylurea
SMILESCCCCCCCN(CCC)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-3-5-6-7-8-13-20(12-4-2)17(21)19-16-11-9-10-15(18)14-16/h9-11,14H,3-8,12-13H2,1-2H3,(H,19,21)
InChIKeyYOYJBDVCNSKIEI-UHFFFAOYSA-N
XLogP5.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 52910304
N-(3-bromophenyl)-N',N'-dipropyloxamide
CID 47335979
3-(3-acetylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119299
N-(3-bromophenyl)heptanamide
CID 4596383
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
1-(2-hydroxyethyl)-3-(3-methylphenyl)-1-propylurea
CID 60736581
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
1,1-dibutyl-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61348218
1-nonadec-18-enyl-1-octadecyl-3-phenylurea
CID 174569581
[3-(dibutylcarbamoylamino)phenyl] acetate
CID 108865229
3-(3-acetylphenyl)-1-methyl-1-pentylurea
CID 61347402

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-heptyl-1-propylurea?
The IUPAC name of 3-(3-bromophenyl)-1-heptyl-1-propylurea (CID 141136660) is 3-(3-bromophenyl)-1-heptyl-1-propylurea.
What is the SMILES notation for 3-(3-bromophenyl)-1-heptyl-1-propylurea?
The canonical SMILES for 3-(3-bromophenyl)-1-heptyl-1-propylurea is CCCCCCCN(CCC)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1-heptyl-1-propylurea?
The InChIKey is YOYJBDVCNSKIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-3-5-6-7-8-13-20(12-4-2)17(21)19-16-11-9-10-15(18)14-16/h9-11,14H,3-8,12-13H2,1-2H3,(H,19,21).
What are the key properties of 3-(3-bromophenyl)-1-heptyl-1-propylurea?
3-(3-bromophenyl)-1-heptyl-1-propylurea has a molecular weight of 355.32 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-heptyl-1-propylurea is sourced from PubChem (CID 141136660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).