2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C17H33N7O2 — CID 111542146

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCOCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C17H33N7O2/c1-14-21-22-15(23(14)4)12-19-16(18-6-9-25-5)20-13-17(2,3)24-7-10-26-11-8-24/h6-13H2,1-5H3,(H2,18,19,20)
InChIKeySFBMQQJWLVEEOS-UHFFFAOYSA-N
MW367.50 g/mol
LogP-0.08
Rot. Bonds8

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111542146) has the molecular formula C17H33N7O2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111542146
Molecular FormulaC17H33N7O2
Molecular Weight367.50 g/mol
Exact Mass367.27
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCOCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C17H33N7O2/c1-14-21-22-15(23(14)4)12-19-16(18-6-9-25-5)20-13-17(2,3)24-7-10-26-11-8-24/h6-13H2,1-5H3,(H2,18,19,20)
InChIKeySFBMQQJWLVEEOS-UHFFFAOYSA-N
XLogP-0.08
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111841681
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313302
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111764841
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111841750
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658364
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111542292
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)guanidine
CID 111541358
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine
CID 111494508
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111892822
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111541337

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111542146) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is COCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is SFBMQQJWLVEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O2/c1-14-21-22-15(23(14)4)12-19-16(18-6-9-25-5)20-13-17(2,3)24-7-10-26-11-8-24/h6-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 367.50 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111542146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).