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

C19H36F3N5O — CID 111003971

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C19H36F3N5O/c1-23-17(24-9-6-10-26(2)16-19(20,21)22)25-15-18(7-4-3-5-8-18)27-11-13-28-14-12-27/h3-16H2,1-2H3,(H2,23,24,25)
InChIKeyORSPNIADLVQKIF-UHFFFAOYSA-N
MW407.53 g/mol
LogP2.07
Rot. Bonds8

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

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111003971) has the molecular formula C19H36F3N5O and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111003971
Molecular FormulaC19H36F3N5O
Molecular Weight407.53 g/mol
Exact Mass407.29
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C19H36F3N5O/c1-23-17(24-9-6-10-26(2)16-19(20,21)22)25-15-18(7-4-3-5-8-18)27-11-13-28-14-12-27/h3-16H2,1-2H3,(H2,23,24,25)
InChIKeyORSPNIADLVQKIF-UHFFFAOYSA-N
XLogP2.07
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.07
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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111003971) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is ORSPNIADLVQKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5O/c1-23-17(24-9-6-10-26(2)16-19(20,21)22)25-15-18(7-4-3-5-8-18)27-11-13-28-14-12-27/h3-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 407.53 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111003971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).