1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine

C14H21F2N5O2 — CID 75308392

IUPAC1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1ccc(F)cc1F
InChIInChI=1S/C14H21F2N5O2/c1-9(2)19-13(17)20-14(18)21-23-7-3-6-22-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H5,17,18,19,20,21)
InChIKeyOHOXORNYWOXFKI-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.29
Rot. Bonds7

About 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine

1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 75308392) has the molecular formula C14H21F2N5O2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID75308392
Molecular FormulaC14H21F2N5O2
Molecular Weight329.35 g/mol
Exact Mass329.17
IUPAC Name1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1ccc(F)cc1F
InChIInChI=1S/C14H21F2N5O2/c1-9(2)19-13(17)20-14(18)21-23-7-3-6-22-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H5,17,18,19,20,21)
InChIKeyOHOXORNYWOXFKI-UHFFFAOYSA-N
XLogP1.29
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
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-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
CID 75308366
(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 11122005
1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 85087970
2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111752212
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
2-amino-N-[3-(2,4-difluorophenoxy)propyl]propanamide
CID 112509123
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
4-(2,4-difluorophenoxy)butan-1-amine;hydrochloride
CID 86262593
methyl 4-(2,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63039133
6-(2,4-difluorophenoxy)hexan-3-amine
CID 106800648
N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
CID 55088305
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine (CID 75308392) is 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(\N)N=C(N)NOCCCOc1ccc(F)cc1F.
What is the InChIKey of 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is OHOXORNYWOXFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O2/c1-9(2)19-13(17)20-14(18)21-23-7-3-6-22-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H5,17,18,19,20,21).
What are the key properties of 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 329.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 75308392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).