2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine

C20H22ClF2N5O2 — CID 53344765

IUPAC2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCOc1ccc(Cl)cc1OC(F)F)Nc1ccncc1
InChIInChI=1S/C20H22ClF2N5O2/c21-15-5-6-17(18(13-15)30-19(22)23)29-12-4-2-1-3-9-26-20(27-14-24)28-16-7-10-25-11-8-16/h5-8,10-11,13,19H,1-4,9,12H2,(H2,25,26,27,28)
InChIKeyGVGGTBJQSHQANZ-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.81
Rot. Bonds11

About 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine

2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 53344765) has the molecular formula C20H22ClF2N5O2 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID53344765
Molecular FormulaC20H22ClF2N5O2
Molecular Weight437.88 g/mol
Exact Mass437.14
IUPAC Name2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCOc1ccc(Cl)cc1OC(F)F)Nc1ccncc1
InChIInChI=1S/C20H22ClF2N5O2/c21-15-5-6-17(18(13-15)30-19(22)23)29-12-4-2-1-3-9-26-20(27-14-24)28-16-7-10-25-11-8-16/h5-8,10-11,13,19H,1-4,9,12H2,(H2,25,26,27,28)
InChIKeyGVGGTBJQSHQANZ-UHFFFAOYSA-N
XLogP4.81
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine
CID 89252006
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride
CID 10116682
1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine
CID 164617845
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride
CID 87794365
4-(difluoromethoxy)-3-methoxy-N-pyridin-4-ylbenzamide
CID 3461577
1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
CID 168813843
1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine
CID 89051753
1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine
CID 11587933
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate
CID 76964023
1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831630
1-cyano-2-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 87073246
4-hexoxy-3-methoxy-N-pyridin-4-ylbenzamide
CID 60589873

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine (CID 53344765) is 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1OC(F)F)Nc1ccncc1.
What is the InChIKey of 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is GVGGTBJQSHQANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5O2/c21-15-5-6-17(18(13-15)30-19(22)23)29-12-4-2-1-3-9-26-20(27-14-24)28-16-7-10-25-11-8-16/h5-8,10-11,13,19H,1-4,9,12H2,(H2,25,26,27,28).
What are the key properties of 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 437.88 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 53344765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).