2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine

C11H14BrIN4O — CID 168592012

IUPAC2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine
SMILESCCCOc1c(I)cc(Br)cc1C=NN=C(N)N
InChIInChI=1S/C11H14BrIN4O/c1-2-3-18-10-7(6-16-17-11(14)15)4-8(12)5-9(10)13/h4-6H,2-3H2,1H3,(H4,14,15,17)
InChIKeyKXVCPFHKVZHFQH-UHFFFAOYSA-N
MW425.07 g/mol
LogP2.45
Rot. Bonds5

About 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine

2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine (PubChem CID 168592012) has the molecular formula C11H14BrIN4O and a molecular weight of 425.07 g/mol. Its IUPAC name is 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine
PubChem CID168592012
Molecular FormulaC11H14BrIN4O
Molecular Weight425.07 g/mol
Exact Mass423.94
IUPAC Name2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine
SMILESCCCOc1c(I)cc(Br)cc1C=NN=C(N)N
InChIInChI=1S/C11H14BrIN4O/c1-2-3-18-10-7(6-16-17-11(14)15)4-8(12)5-9(10)13/h4-6H,2-3H2,1H3,(H4,14,15,17)
InChIKeyKXVCPFHKVZHFQH-UHFFFAOYSA-N
XLogP2.45
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.07
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride
CID 45263357
2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]guanidine
CID 168592039
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
2-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]guanidine
CID 110538562
[(Z)-(5-bromo-2-ethoxy-3-iodophenyl)methylideneamino]thiourea
CID 5433168
2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]guanidine
CID 2387794
N-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydroxylamine
CID 57368892
[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea
CID 168533303
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
2-[(2-butoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168592546
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
2-[[3-bromo-5-[(diaminomethylidenehydrazinylidene)methyl]phenyl]methylideneamino]guanidine
CID 140931951

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine (CID 168592012) is 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine is CCCOc1c(I)cc(Br)cc1C=NN=C(N)N.
What is the InChIKey of 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine?
The InChIKey is KXVCPFHKVZHFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrIN4O/c1-2-3-18-10-7(6-16-17-11(14)15)4-8(12)5-9(10)13/h4-6H,2-3H2,1H3,(H4,14,15,17).
What are the key properties of 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine?
2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine has a molecular weight of 425.07 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 168592012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).