2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine

C20H29F3N4O — CID 111687386

IUPAC2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESC/N=C(\NCC1CN(C)CCO1)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C20H29F3N4O/c1-24-18(25-12-17-13-27(2)9-10-28-17)26-14-19(7-4-8-19)15-5-3-6-16(11-15)20(21,22)23/h3,5-6,11,17H,4,7-10,12-14H2,1-2H3,(H2,24,25,26)
InChIKeyJJDPXVIZDHQGBT-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.62
Rot. Bonds5

About 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine

2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (PubChem CID 111687386) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
PubChem CID111687386
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC Name2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESC/N=C(\NCC1CN(C)CCO1)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C20H29F3N4O/c1-24-18(25-12-17-13-27(2)9-10-28-17)26-14-19(7-4-8-19)15-5-3-6-16(11-15)20(21,22)23/h3,5-6,11,17H,4,7-10,12-14H2,1-2H3,(H2,24,25,26)
InChIKeyJJDPXVIZDHQGBT-UHFFFAOYSA-N
XLogP2.62
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111495066
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111495065
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 109469693
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 109393626
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111606815
N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
CID 111687338
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (CID 111687386) is 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is C/N=C(\NCC1CN(C)CCO1)NCC1(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The InChIKey is JJDPXVIZDHQGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-24-18(25-12-17-13-27(2)9-10-28-17)26-14-19(7-4-8-19)15-5-3-6-16(11-15)20(21,22)23/h3,5-6,11,17H,4,7-10,12-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine has a molecular weight of 398.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is sourced from PubChem (CID 111687386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).