2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine

C12H17BrN4O2 — CID 168592761

IUPAC2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)N)cc(Br)c1OC(C)C
InChIInChI=1S/C12H17BrN4O2/c1-7(2)19-11-9(13)4-8(5-10(11)18-3)6-16-17-12(14)15/h4-7H,1-3H3,(H4,14,15,17)
InChIKeyYZCRZMGMXLATIK-UHFFFAOYSA-N
MW329.20 g/mol
LogP1.85
Rot. Bonds5

About 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine

2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine (PubChem CID 168592761) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine
PubChem CID168592761
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)N)cc(Br)c1OC(C)C
InChIInChI=1S/C12H17BrN4O2/c1-7(2)19-11-9(13)4-8(5-10(11)18-3)6-16-17-12(14)15/h4-7H,1-3H3,(H4,14,15,17)
InChIKeyYZCRZMGMXLATIK-UHFFFAOYSA-N
XLogP1.85
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 2387812
1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine
CID 161283561
2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 2716663
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 110514781
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]propanoate
CID 168613073
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 110519011
2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 91364850
2-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]guanidine
CID 110538562
methyl (2E)-2-[(2Z)-2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925673

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine (CID 168592761) is 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine is COc1cc(C=NN=C(N)N)cc(Br)c1OC(C)C.
What is the InChIKey of 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine?
The InChIKey is YZCRZMGMXLATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-7(2)19-11-9(13)4-8(5-10(11)18-3)6-16-17-12(14)15/h4-7H,1-3H3,(H4,14,15,17).
What are the key properties of 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine?
2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine has a molecular weight of 329.20 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 168592761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).