1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine

C15H21F2N5O4 — CID 85087970

IUPAC1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H21F2N5O4/c1-9(2)20-13(18)21-14(19)22-24-7-3-6-23-10-4-5-11-12(8-10)26-15(16,17)25-11/h4-5,8-9H,3,6-7H2,1-2H3,(H5,18,19,20,21,22)
InChIKeyHTMQJEBJYXRNON-UHFFFAOYSA-N
MW373.36 g/mol
LogP1.34
Rot. Bonds7

About 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine

1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 85087970) has the molecular formula C15H21F2N5O4 and a molecular weight of 373.36 g/mol. Its IUPAC name is 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID85087970
Molecular FormulaC15H21F2N5O4
Molecular Weight373.36 g/mol
Exact Mass373.16
IUPAC Name1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H21F2N5O4/c1-9(2)20-13(18)21-14(19)22-24-7-3-6-23-10-4-5-11-12(8-10)26-15(16,17)25-11/h4-5,8-9H,3,6-7H2,1-2H3,(H5,18,19,20,21,22)
InChIKeyHTMQJEBJYXRNON-UHFFFAOYSA-N
XLogP1.34
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 73082321
1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 74053002
1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
CID 75308366
ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate
CID 121433253
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine
CID 55068216
1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine
CID 75012417
2,2-difluoro-5-(oxetan-3-ylmethoxy)-1,3-benzodioxole
CID 167790526
N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
CID 175811413
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[1-ethyl-3-methyl-3-(methylamino)cyclobutyl]acetamide
CID 145398566
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine (CID 85087970) is 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(\N)N=C(N)NOCCCOc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is HTMQJEBJYXRNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5O4/c1-9(2)20-13(18)21-14(19)22-24-7-3-6-23-10-4-5-11-12(8-10)26-15(16,17)25-11/h4-5,8-9H,3,6-7H2,1-2H3,(H5,18,19,20,21,22).
What are the key properties of 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 373.36 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 85087970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).