2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine

C21H35F3N6O3S — CID 163931763

IUPAC2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine
SMILESCNN/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)C(F)(F)F)Nc1ccncc1
InChIInChI=1S/C21H35F3N6O3S/c1-25-29-20(28-19-11-14-26-15-12-19)27-13-7-2-3-8-16-30(34(31,32)21(22,23)24)33-17-18-9-5-4-6-10-18/h11-12,14-15,18,25H,2-10,13,16-17H2,1H3,(H2,26,27,28,29)
InChIKeyHRLMFOIHTOUEBZ-UHFFFAOYSA-N
MW508.61 g/mol
LogP3.80
Rot. Bonds13

About 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine

2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine (PubChem CID 163931763) has the molecular formula C21H35F3N6O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine
PubChem CID163931763
Molecular FormulaC21H35F3N6O3S
Molecular Weight508.61 g/mol
Exact Mass508.24
IUPAC Name2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine
SMILESCNN/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)C(F)(F)F)Nc1ccncc1
InChIInChI=1S/C21H35F3N6O3S/c1-25-29-20(28-19-11-14-26-15-12-19)27-13-7-2-3-8-16-30(34(31,32)21(22,23)24)33-17-18-9-5-4-6-10-18/h11-12,14-15,18,25H,2-10,13,16-17H2,1H3,(H2,26,27,28,29)
InChIKeyHRLMFOIHTOUEBZ-UHFFFAOYSA-N
XLogP3.80
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine (CID 163931763) is 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine is CNN/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)C(F)(F)F)Nc1ccncc1.
What is the InChIKey of 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine?
The InChIKey is HRLMFOIHTOUEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3N6O3S/c1-25-29-20(28-19-11-14-26-15-12-19)27-13-7-2-3-8-16-30(34(31,32)21(22,23)24)33-17-18-9-5-4-6-10-18/h11-12,14-15,18,25H,2-10,13,16-17H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine?
2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine has a molecular weight of 508.61 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine is sourced from PubChem (CID 163931763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).