2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine

C19H33N5O3S — CID 89003865

IUPAC2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine
SMILESCS(=O)(=O)N(CCCCC/N=C(\N)Nc1ccncc1)OCC1CCCCC1
InChIInChI=1S/C19H33N5O3S/c1-28(25,26)24(27-16-17-8-4-2-5-9-17)15-7-3-6-12-22-19(20)23-18-10-13-21-14-11-18/h10-11,13-14,17H,2-9,12,15-16H2,1H3,(H3,20,21,22,23)
InChIKeyDMKICWIRNPPYEE-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.75
Rot. Bonds11

About 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine

2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine (PubChem CID 89003865) has the molecular formula C19H33N5O3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine
PubChem CID89003865
Molecular FormulaC19H33N5O3S
Molecular Weight411.57 g/mol
Exact Mass411.23
IUPAC Name2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine
SMILESCS(=O)(=O)N(CCCCC/N=C(\N)Nc1ccncc1)OCC1CCCCC1
InChIInChI=1S/C19H33N5O3S/c1-28(25,26)24(27-16-17-8-4-2-5-9-17)15-7-3-6-12-22-19(20)23-18-10-13-21-14-11-18/h10-11,13-14,17H,2-9,12,15-16H2,1H3,(H3,20,21,22,23)
InChIKeyDMKICWIRNPPYEE-UHFFFAOYSA-N
XLogP2.75
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89004019
2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine
CID 163931763
1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine
CID 89051753
2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine
CID 89004087
1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine
CID 89167374
2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89051754
1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831630
2-(3-cyclopentylpropyl)-1-(4-methoxyphenyl)guanidine
CID 111062739
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
CID 111808468
2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111035230
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
2-(5-cyclohexyloxypentyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111808490

Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine (CID 89003865) is 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine is CS(=O)(=O)N(CCCCC/N=C(\N)Nc1ccncc1)OCC1CCCCC1.
What is the InChIKey of 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine?
The InChIKey is DMKICWIRNPPYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S/c1-28(25,26)24(27-16-17-8-4-2-5-9-17)15-7-3-6-12-22-19(20)23-18-10-13-21-14-11-18/h10-11,13-14,17H,2-9,12,15-16H2,1H3,(H3,20,21,22,23).
What are the key properties of 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine?
2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine has a molecular weight of 411.57 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 89003865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).