1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine

C21H34Cl3N5O2 — CID 73119395

IUPAC1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine
SMILESCCCCCCCCCC/N=C(\N)N=C(N)NOCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C21H34Cl3N5O2/c1-2-3-4-5-6-7-8-9-11-27-20(25)28-21(26)29-31-13-10-12-30-19-15-17(23)16(22)14-18(19)24/h14-15H,2-13H2,1H3,(H5,25,26,27,28,29)
InChIKeySSUFUJWACQGKGE-UHFFFAOYSA-N
MW494.90 g/mol
LogP5.71
Rot. Bonds15

About 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine

1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine (PubChem CID 73119395) has the molecular formula C21H34Cl3N5O2 and a molecular weight of 494.90 g/mol. Its IUPAC name is 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine.

Molecular Properties

Compound Name1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine
PubChem CID73119395
Molecular FormulaC21H34Cl3N5O2
Molecular Weight494.90 g/mol
Exact Mass493.18
IUPAC Name1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine
SMILESCCCCCCCCCC/N=C(\N)N=C(N)NOCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C21H34Cl3N5O2/c1-2-3-4-5-6-7-8-9-11-27-20(25)28-21(26)29-31-13-10-12-30-19-15-17(23)16(22)14-18(19)24/h14-15H,2-13H2,1H3,(H5,25,26,27,28,29)
InChIKeySSUFUJWACQGKGE-UHFFFAOYSA-N
XLogP5.71
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 55.71
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

1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine
CID 85402876
1,2,4-trichloro-5-undecoxybenzene
CID 518118
(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 11122005
heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)
CID 24820965
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(octadecanoic acid)
CID 11983228
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
3-chloro-4-nonoxyaniline
CID 43129005
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
CID 20543690
(1E)-1-[amino-[3-(2,4-dimethylphenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 10958222
(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine
CID 87675525

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine?
The IUPAC name of 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine (CID 73119395) is 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine.
What is the SMILES notation for 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine?
The canonical SMILES for 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine is CCCCCCCCCC/N=C(\N)N=C(N)NOCCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine?
The InChIKey is SSUFUJWACQGKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34Cl3N5O2/c1-2-3-4-5-6-7-8-9-11-27-20(25)28-21(26)29-31-13-10-12-30-19-15-17(23)16(22)14-18(19)24/h14-15H,2-13H2,1H3,(H5,25,26,27,28,29).
What are the key properties of 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine?
1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine has a molecular weight of 494.90 g/mol, XLogP of 5.71, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-decylguanidine is sourced from PubChem (CID 73119395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).