2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine

C12H17FN4O — CID 172981677

IUPAC2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine
SMILESCCCONC(N)=N/N=C/c1c(C)cccc1F
InChIInChI=1S/C12H17FN4O/c1-3-7-18-17-12(14)16-15-8-10-9(2)5-4-6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H3,14,16,17)/b15-8+
InChIKeyIXSIEMSIGJZOQY-OVCLIPMQSA-N
MW252.29 g/mol
LogP1.71
Rot. Bonds5

About 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine

2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine (PubChem CID 172981677) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine.

Molecular Properties

Compound Name2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine
PubChem CID172981677
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine
SMILESCCCONC(N)=N/N=C/c1c(C)cccc1F
InChIInChI=1S/C12H17FN4O/c1-3-7-18-17-12(14)16-15-8-10-9(2)5-4-6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H3,14,16,17)/b15-8+
InChIKeyIXSIEMSIGJZOQY-OVCLIPMQSA-N
XLogP1.71
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.71
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
CID 172918159
acetic acid;2-[(2-fluoro-6-methylphenyl)methylideneamino]guanidine
CID 146217414
2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde
CID 172950603
2-[(2-chlorophenyl)methylideneamino]-1-(2-ethoxyethoxy)guanidine
CID 140788358
[2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid
CID 168592502
ethyl N-[(E)-(2,6-difluorophenyl)methylideneamino]carbamate
CID 6902012
2-benzyl-1-propoxyguanidine
CID 130609795
propyl 2-fluoro-6-methylbenzoate
CID 135122544
1,2-bis[(2-fluorophenyl)methylideneamino]guanidine
CID 5114964
2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene
CID 142162994
1,2-bis[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 118931056
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024020

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine?
The IUPAC name of 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine (CID 172981677) is 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine.
What is the SMILES notation for 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine?
The canonical SMILES for 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine is CCCONC(N)=N/N=C/c1c(C)cccc1F.
What is the InChIKey of 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine?
The InChIKey is IXSIEMSIGJZOQY-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H17FN4O/c1-3-7-18-17-12(14)16-15-8-10-9(2)5-4-6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H3,14,16,17)/b15-8+.
What are the key properties of 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine?
2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine has a molecular weight of 252.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine is sourced from PubChem (CID 172981677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).