1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C19H29F3N4O2 — CID 111597986

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCC1CN(C(C)(C)CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C19H29F3N4O2/c1-13-10-26(11-14(2)27-13)18(3,4)12-25-17(23)24-9-15-5-7-16(8-6-15)28-19(20,21)22/h5-8,13-14H,9-12H2,1-4H3,(H3,23,24,25)
InChIKeyHXEUZLQDQQSSRG-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.88
Rot. Bonds6

About 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597986) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597986
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCC1CN(C(C)(C)CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C19H29F3N4O2/c1-13-10-26(11-14(2)27-13)18(3,4)12-25-17(23)24-9-15-5-7-16(8-6-15)28-19(20,21)22/h5-8,13-14H,9-12H2,1-4H3,(H3,23,24,25)
InChIKeyHXEUZLQDQQSSRG-UHFFFAOYSA-N
XLogP2.88
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
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-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599011
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598626
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597828
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111597827
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597562
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597788

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597986) is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is CC1CN(C(C)(C)CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)CC(C)O1.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is HXEUZLQDQQSSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-13-10-26(11-14(2)27-13)18(3,4)12-25-17(23)24-9-15-5-7-16(8-6-15)28-19(20,21)22/h5-8,13-14H,9-12H2,1-4H3,(H3,23,24,25).
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).