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

C16H27N5O2 — CID 10958222

IUPAC(1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCc1ccc(OCCCON/C(N)=N/C(N)=N/C(C)C)c(C)c1
InChIInChI=1S/C16H27N5O2/c1-11(2)19-15(17)20-16(18)21-23-9-5-8-22-14-7-6-12(3)10-13(14)4/h6-7,10-11H,5,8-9H2,1-4H3,(H5,17,18,19,20,21)
InChIKeyITPRNXXQNAMATA-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.63
Rot. Bonds7

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

(1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 10958222) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID10958222
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name(1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCc1ccc(OCCCON/C(N)=N/C(N)=N/C(C)C)c(C)c1
InChIInChI=1S/C16H27N5O2/c1-11(2)19-15(17)20-16(18)21-23-9-5-8-22-14-7-6-12(3)10-13(14)4/h6-7,10-11H,5,8-9H2,1-4H3,(H5,17,18,19,20,21)
InChIKeyITPRNXXQNAMATA-UHFFFAOYSA-N
XLogP1.63
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.63
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
1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 74053002
1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 85087970
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
3-(2,4-dimethylphenoxy)-N-ethylpropan-1-amine
CID 29015412
methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039713
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene
CID 30842801
4-(2,4-dimethylphenoxy)-N-ethylbutan-1-amine
CID 62452410
1-(3-bromobutoxy)-2,4-dimethylbenzene
CID 141270255
(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide
CID 36748896
6-(2,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64804740

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine (CID 10958222) is (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine is Cc1ccc(OCCCON/C(N)=N/C(N)=N/C(C)C)c(C)c1.
What is the InChIKey of (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is ITPRNXXQNAMATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-11(2)19-15(17)20-16(18)21-23-9-5-8-22-14-7-6-12(3)10-13(14)4/h6-7,10-11H,5,8-9H2,1-4H3,(H5,17,18,19,20,21).
What are the key properties of (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
(1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 321.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 10958222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).