1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C17H28F3N5OS — CID 111615090

IUPAC1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C17H28F3N5OS/c1-4-21-16(23-8-15-24-14(11-27-15)17(18,19)20)22-7-13-10-25(5-6-26-13)9-12(2)3/h11-13H,4-10H2,1-3H3,(H2,21,22,23)
InChIKeyWZMIPGWOAYPBIX-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.57
Rot. Bonds7

About 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615090) has the molecular formula C17H28F3N5OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615090
Molecular FormulaC17H28F3N5OS
Molecular Weight407.51 g/mol
Exact Mass407.20
IUPAC Name1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C17H28F3N5OS/c1-4-21-16(23-8-15-24-14(11-27-15)17(18,19)20)22-7-13-10-25(5-6-26-13)9-12(2)3/h11-13H,4-10H2,1-3H3,(H2,21,22,23)
InChIKeyWZMIPGWOAYPBIX-UHFFFAOYSA-N
XLogP2.57
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615090) is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is WZMIPGWOAYPBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5OS/c1-4-21-16(23-8-15-24-14(11-27-15)17(18,19)20)22-7-13-10-25(5-6-26-13)9-12(2)3/h11-13H,4-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 407.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).