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

C19H32F3N5OS — CID 111617110

IUPAC1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(C(CC)CC)N1CCOCC1
InChIInChI=1S/C19H32F3N5OS/c1-4-14(5-2)15(27-7-9-28-10-8-27)11-24-18(23-6-3)25-12-17-26-16(13-29-17)19(20,21)22/h13-15H,4-12H2,1-3H3,(H2,23,24,25)
InChIKeyDEPZWFOCVHTBTN-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.35
Rot. Bonds9

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

1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617110) has the molecular formula C19H32F3N5OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617110
Molecular FormulaC19H32F3N5OS
Molecular Weight435.56 g/mol
Exact Mass435.23
IUPAC Name1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(C(CC)CC)N1CCOCC1
InChIInChI=1S/C19H32F3N5OS/c1-4-14(5-2)15(27-7-9-28-10-8-27)11-24-18(23-6-3)25-12-17-26-16(13-29-17)19(20,21)22/h13-15H,4-12H2,1-3H3,(H2,23,24,25)
InChIKeyDEPZWFOCVHTBTN-UHFFFAOYSA-N
XLogP3.35
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.35
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-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617110) is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(C(CC)CC)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is DEPZWFOCVHTBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N5OS/c1-4-14(5-2)15(27-7-9-28-10-8-27)11-24-18(23-6-3)25-12-17-26-16(13-29-17)19(20,21)22/h13-15H,4-12H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 435.56 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).