[(5-bromo-2-hexoxyphenyl)methylideneamino]urea

C14H20BrN3O2 — CID 168531991

IUPAC[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
SMILESCCCCCCOc1ccc(Br)cc1C=NNC(N)=O
InChIInChI=1S/C14H20BrN3O2/c1-2-3-4-5-8-20-13-7-6-12(15)9-11(13)10-17-18-14(16)19/h6-7,9-10H,2-5,8H2,1H3,(H3,16,18,19)
InChIKeyZAFOZLZASISQPJ-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.41
Rot. Bonds8

About [(5-bromo-2-hexoxyphenyl)methylideneamino]urea

[(5-bromo-2-hexoxyphenyl)methylideneamino]urea (PubChem CID 168531991) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is [(5-bromo-2-hexoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
PubChem CID168531991
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
SMILESCCCCCCOc1ccc(Br)cc1C=NNC(N)=O
InChIInChI=1S/C14H20BrN3O2/c1-2-3-4-5-8-20-13-7-6-12(15)9-11(13)10-17-18-14(16)19/h6-7,9-10H,2-5,8H2,1H3,(H3,16,18,19)
InChIKeyZAFOZLZASISQPJ-UHFFFAOYSA-N
XLogP3.41
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
N-[(5-bromo-2-hexoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 3367560
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
[(Z)-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 5347891
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112
N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3630225
[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110535880
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700

Frequently Asked Questions

What is the IUPAC name of [(5-bromo-2-hexoxyphenyl)methylideneamino]urea?
The IUPAC name of [(5-bromo-2-hexoxyphenyl)methylideneamino]urea (CID 168531991) is [(5-bromo-2-hexoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(5-bromo-2-hexoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(5-bromo-2-hexoxyphenyl)methylideneamino]urea is CCCCCCOc1ccc(Br)cc1C=NNC(N)=O.
What is the InChIKey of [(5-bromo-2-hexoxyphenyl)methylideneamino]urea?
The InChIKey is ZAFOZLZASISQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-3-4-5-8-20-13-7-6-12(15)9-11(13)10-17-18-14(16)19/h6-7,9-10H,2-5,8H2,1H3,(H3,16,18,19).
What are the key properties of [(5-bromo-2-hexoxyphenyl)methylideneamino]urea?
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea has a molecular weight of 342.24 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-2-hexoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168531991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).