2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine

C12H15BrN4O3 — CID 168590749

IUPAC2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc(Br)ccc1OCC1OCCO1
InChIInChI=1S/C12H15BrN4O3/c13-9-1-2-10(20-7-11-18-3-4-19-11)8(5-9)6-16-17-12(14)15/h1-2,5-6,11H,3-4,7H2,(H4,14,15,17)
InChIKeyBCMBRRVHFCGUFM-UHFFFAOYSA-N
MW343.18 g/mol
LogP0.81
Rot. Bonds5

About 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine

2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine (PubChem CID 168590749) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine
PubChem CID168590749
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc(Br)ccc1OCC1OCCO1
InChIInChI=1S/C12H15BrN4O3/c13-9-1-2-10(20-7-11-18-3-4-19-11)8(5-9)6-16-17-12(14)15/h1-2,5-6,11H,3-4,7H2,(H4,14,15,17)
InChIKeyBCMBRRVHFCGUFM-UHFFFAOYSA-N
XLogP0.81
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612890
2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 16728613
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 76872439
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
4-bromo-2-(1,3-dioxolan-2-ylmethoxy)benzaldehyde
CID 75406688
2-[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]guanidine
CID 168592781
2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine
CID 168592723
2-[[2-butoxy-5-(4-methylphenyl)phenyl]methylideneamino]guanidine
CID 168592233
2-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]guanidine
CID 110538562

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine (CID 168590749) is 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine is NC(N)=NN=Cc1cc(Br)ccc1OCC1OCCO1.
What is the InChIKey of 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine?
The InChIKey is BCMBRRVHFCGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c13-9-1-2-10(20-7-11-18-3-4-19-11)8(5-9)6-16-17-12(14)15/h1-2,5-6,11H,3-4,7H2,(H4,14,15,17).
What are the key properties of 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine?
2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine has a molecular weight of 343.18 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168590749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).