1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine

C13H18Cl3N5O2 — CID 85402876

IUPAC1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3N5O2/c1-7(2)19-12(17)20-13(18)21-23-4-3-22-11-6-9(15)8(14)5-10(11)16/h5-7H,3-4H2,1-2H3,(H5,17,18,19,20,21)
InChIKeyYHMOEMRHMMTHMK-UHFFFAOYSA-N
MW382.68 g/mol
LogP2.58
Rot. Bonds6

About 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine

1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 85402876) has the molecular formula C13H18Cl3N5O2 and a molecular weight of 382.68 g/mol. Its IUPAC name is 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID85402876
Molecular FormulaC13H18Cl3N5O2
Molecular Weight382.68 g/mol
Exact Mass381.05
IUPAC Name1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3N5O2/c1-7(2)19-12(17)20-13(18)21-23-4-3-22-11-6-9(15)8(14)5-10(11)16/h5-7H,3-4H2,1-2H3,(H5,17,18,19,20,21)
InChIKeyYHMOEMRHMMTHMK-UHFFFAOYSA-N
XLogP2.58
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.68
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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

(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 11122005
1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
CID 75308366
1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine
CID 73119395
1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 75308392
1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 85087970
2-(2,4,5-trichlorophenoxy)ethanol
CID 87745106
N'-hydroxy-2,2-dimethyl-4-(2,4,5-trichlorophenoxy)butanimidamide
CID 77062598
2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]oxyacetamide
CID 112550685
N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine
CID 63505133
1,2,4-trichloro-5-undecoxybenzene
CID 518118
2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
CID 3024990
N-[(2R)-1-methoxypropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832745

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine (CID 85402876) is 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(\N)N=C(N)NOCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is YHMOEMRHMMTHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3N5O2/c1-7(2)19-12(17)20-13(18)21-23-4-3-22-11-6-9(15)8(14)5-10(11)16/h5-7H,3-4H2,1-2H3,(H5,17,18,19,20,21).
What are the key properties of 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine?
1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 382.68 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 85402876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).