[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea

C13H17Br2N3O3 — CID 168533287

IUPAC[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea
SMILESCCCOc1c(OCC)cc(C=NNC(N)=O)c(Br)c1Br
InChIInChI=1S/C13H17Br2N3O3/c1-3-5-21-12-9(20-4-2)6-8(10(14)11(12)15)7-17-18-13(16)19/h6-7H,3-5H2,1-2H3,(H3,16,18,19)
InChIKeyJXWGKXZGKGGKQR-UHFFFAOYSA-N
MW423.11 g/mol
LogP3.40
Rot. Bonds7

About [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea

[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea (PubChem CID 168533287) has the molecular formula C13H17Br2N3O3 and a molecular weight of 423.11 g/mol. Its IUPAC name is [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea
PubChem CID168533287
Molecular FormulaC13H17Br2N3O3
Molecular Weight423.11 g/mol
Exact Mass420.96
IUPAC Name[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea
SMILESCCCOc1c(OCC)cc(C=NNC(N)=O)c(Br)c1Br
InChIInChI=1S/C13H17Br2N3O3/c1-3-5-21-12-9(20-4-2)6-8(10(14)11(12)15)7-17-18-13(16)19/h6-7H,3-5H2,1-2H3,(H3,16,18,19)
InChIKeyJXWGKXZGKGGKQR-UHFFFAOYSA-N
XLogP3.40
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.11
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylidene]hydroxylamine
CID 57360359
2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 19617603
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]urea
CID 110539433
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
[(Z)-(2,4-dipropoxyphenyl)methylideneamino]urea
CID 7681958
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098

Frequently Asked Questions

What is the IUPAC name of [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea?
The IUPAC name of [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea (CID 168533287) is [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea is CCCOc1c(OCC)cc(C=NNC(N)=O)c(Br)c1Br.
What is the InChIKey of [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea?
The InChIKey is JXWGKXZGKGGKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O3/c1-3-5-21-12-9(20-4-2)6-8(10(14)11(12)15)7-17-18-13(16)19/h6-7H,3-5H2,1-2H3,(H3,16,18,19).
What are the key properties of [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea?
[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea has a molecular weight of 423.11 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168533287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).