2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C18H33F3N4O2 — CID 111003227

IUPAC2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C18H33F3N4O2/c1-22-16(23-8-5-11-27-15-18(19,20)21)24-14-17(6-3-2-4-7-17)25-9-12-26-13-10-25/h2-15H2,1H3,(H2,22,23,24)
InChIKeyKXWRUSOJJVHOLQ-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.16
Rot. Bonds8

About 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111003227) has the molecular formula C18H33F3N4O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111003227
Molecular FormulaC18H33F3N4O2
Molecular Weight394.48 g/mol
Exact Mass394.26
IUPAC Name2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C18H33F3N4O2/c1-22-16(23-8-5-11-27-15-18(19,20)21)24-14-17(6-3-2-4-7-17)25-9-12-26-13-10-25/h2-15H2,1H3,(H2,22,23,24)
InChIKeyKXWRUSOJJVHOLQ-UHFFFAOYSA-N
XLogP2.16
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111003227) is 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is KXWRUSOJJVHOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2/c1-22-16(23-8-5-11-27-15-18(19,20)21)24-14-17(6-3-2-4-7-17)25-9-12-26-13-10-25/h2-15H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 394.48 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111003227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).