1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C21H33N7O — CID 111313612

IUPAC1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H33N7O/c1-4-23-20(25-15-21(2,3)27-8-10-29-11-9-27)24-13-18-6-5-7-19(12-18)14-28-17-22-16-26-28/h5-7,12,16-17H,4,8-11,13-15H2,1-3H3,(H2,23,24,25)
InChIKeySJVAAVSBJGMJNE-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.49
Rot. Bonds8

About 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111313612) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111313612
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H33N7O/c1-4-23-20(25-15-21(2,3)27-8-10-29-11-9-27)24-13-18-6-5-7-19(12-18)14-28-17-22-16-26-28/h5-7,12,16-17H,4,8-11,13-15H2,1-3H3,(H2,23,24,25)
InChIKeySJVAAVSBJGMJNE-UHFFFAOYSA-N
XLogP1.49
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111320201
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111658150
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111187346
1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 55769889
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111314536
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111251656
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111929935
3-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111313384
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111901399
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111643990
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111314773
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320203

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111313612) is 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is SJVAAVSBJGMJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-4-23-20(25-15-21(2,3)27-8-10-29-11-9-27)24-13-18-6-5-7-19(12-18)14-28-17-22-16-26-28/h5-7,12,16-17H,4,8-11,13-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111313612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).