1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C19H29F3N4O2 — CID 111658258

IUPAC1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C19H29F3N4O2/c1-3-23-17(24-12-15-5-4-6-16(11-15)19(20,21)22)25-13-18(2,27)14-26-7-9-28-10-8-26/h4-6,11,27H,3,7-10,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyIPVWCUVFRXSKSH-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.84
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111658258) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111658258
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C19H29F3N4O2/c1-3-23-17(24-12-15-5-4-6-16(11-15)19(20,21)22)25-13-18(2,27)14-26-7-9-28-10-8-26/h4-6,11,27H,3,7-10,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyIPVWCUVFRXSKSH-UHFFFAOYSA-N
XLogP1.84
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.84
H-Bond Donors ≤ 53
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-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111658322
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111657933
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111658150
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658093
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111657804
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658636
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
N-[3-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111657462
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658458
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658686

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111658258) is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(C)(O)CN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is IPVWCUVFRXSKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-3-23-17(24-12-15-5-4-6-16(11-15)19(20,21)22)25-13-18(2,27)14-26-7-9-28-10-8-26/h4-6,11,27H,3,7-10,12-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111658258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).