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

C17H33N7O2 — CID 111764841

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)N1CCOCC1
InChIInChI=1S/C17H33N7O2/c1-14(24-7-10-26-11-8-24)12-19-17(18-6-5-9-25-4)20-13-16-22-21-15(2)23(16)3/h14H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyAEXNSZTVJMHCMX-UHFFFAOYSA-N
MW367.50 g/mol
LogP-0.08
Rot. Bonds9

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111764841) 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-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111764841
Molecular FormulaC17H33N7O2
Molecular Weight367.50 g/mol
Exact Mass367.27
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)N1CCOCC1
InChIInChI=1S/C17H33N7O2/c1-14(24-7-10-26-11-8-24)12-19-17(18-6-5-9-25-4)20-13-16-22-21-15(2)23(16)3/h14H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyAEXNSZTVJMHCMX-UHFFFAOYSA-N
XLogP-0.08
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
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-morpholin-4-ylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111021331
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-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111021318
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936996
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 111492064
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111843301
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931294
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine
CID 111770392
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111542146
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841897
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine (CID 111764841) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine is COCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)N1CCOCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is AEXNSZTVJMHCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O2/c1-14(24-7-10-26-11-8-24)12-19-17(18-6-5-9-25-4)20-13-16-22-21-15(2)23(16)3/h14H,5-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 367.50 g/mol, XLogP of -0.08, 9 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-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111764841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).