2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C17H32F3N5O3S — CID 111559782

IUPAC2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O3S/c1-21-16(22-6-2-3-7-24-10-12-28-13-11-24)23-14-15-4-8-25(9-5-15)29(26,27)17(18,19)20/h15H,2-14H2,1H3,(H2,21,22,23)
InChIKeyMWIPHZSPGFOCLQ-UHFFFAOYSA-N
MW443.54 g/mol
LogP0.83
Rot. Bonds8

About 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559782) has the molecular formula C17H32F3N5O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559782
Molecular FormulaC17H32F3N5O3S
Molecular Weight443.54 g/mol
Exact Mass443.22
IUPAC Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O3S/c1-21-16(22-6-2-3-7-24-10-12-28-13-11-24)23-14-15-4-8-25(9-5-15)29(26,27)17(18,19)20/h15H,2-14H2,1H3,(H2,21,22,23)
InChIKeyMWIPHZSPGFOCLQ-UHFFFAOYSA-N
XLogP0.83
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 50.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559782) is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(\NCCCCN1CCOCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is MWIPHZSPGFOCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O3S/c1-21-16(22-6-2-3-7-24-10-12-28-13-11-24)23-14-15-4-8-25(9-5-15)29(26,27)17(18,19)20/h15H,2-14H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 443.54 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).