1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C16H29F3N4O3S — CID 111982761

IUPAC1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O3S/c1-2-20-14(22-12-15(24)7-3-4-8-15)21-11-13-5-9-23(10-6-13)27(25,26)16(17,18)19/h13,24H,2-12H2,1H3,(H2,20,21,22)
InChIKeyOQBXSNVSPPWMRC-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.41
Rot. Bonds6

About 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111982761) has the molecular formula C16H29F3N4O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111982761
Molecular FormulaC16H29F3N4O3S
Molecular Weight414.49 g/mol
Exact Mass414.19
IUPAC Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O3S/c1-2-20-14(22-12-15(24)7-3-4-8-15)21-11-13-5-9-23(10-6-13)27(25,26)16(17,18)19/h13,24H,2-12H2,1H3,(H2,20,21,22)
InChIKeyOQBXSNVSPPWMRC-UHFFFAOYSA-N
XLogP1.41
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998574
1-ethyl-2-(2-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580
2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111559806
N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111559288
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-ethyl-2-[(2-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559410
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559917
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559419
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559835
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559586
1-butyl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559306
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559390

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111982761) is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1(O)CCCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is OQBXSNVSPPWMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O3S/c1-2-20-14(22-12-15(24)7-3-4-8-15)21-11-13-5-9-23(10-6-13)27(25,26)16(17,18)19/h13,24H,2-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 414.49 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111982761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).