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

C17H33N7O — CID 110944358

IUPAC1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCC(C)N/C(=N\Cc1nnc(C)n1C)NCCCN1CCOCC1
InChIInChI=1S/C17H33N7O/c1-5-14(2)20-17(19-13-16-22-21-15(3)23(16)4)18-7-6-8-24-9-11-25-12-10-24/h14H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyCIGZLRZPWDZUMR-UHFFFAOYSA-N
MW351.50 g/mol
LogP0.68
Rot. Bonds8

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

1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110944358) has the molecular formula C17H33N7O and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110944358
Molecular FormulaC17H33N7O
Molecular Weight351.50 g/mol
Exact Mass351.27
IUPAC Name1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCC(C)N/C(=N\Cc1nnc(C)n1C)NCCCN1CCOCC1
InChIInChI=1S/C17H33N7O/c1-5-14(2)20-17(19-13-16-22-21-15(3)23(16)4)18-7-6-8-24-9-11-25-12-10-24/h14H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyCIGZLRZPWDZUMR-UHFFFAOYSA-N
XLogP0.68
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-heptan-2-yl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111195398
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111203849
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111173044
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
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-ethoxy-4-methylpentyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111717712
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-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111712511
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 111199312
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111883331

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 110944358) is 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine is CCC(C)N/C(=N\Cc1nnc(C)n1C)NCCCN1CCOCC1.
What is the InChIKey of 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is CIGZLRZPWDZUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O/c1-5-14(2)20-17(19-13-16-22-21-15(3)23(16)4)18-7-6-8-24-9-11-25-12-10-24/h14H,5-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 351.50 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110944358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).