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

C22H35N7O2 — CID 111273765

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCCN2CCOCC2)N(C)CCOc2ccccc2)n1C
InChIInChI=1S/C22H35N7O2/c1-19-25-26-21(28(19)3)18-24-22(23-10-7-11-29-13-15-30-16-14-29)27(2)12-17-31-20-8-5-4-6-9-20/h4-6,8-9H,7,10-18H2,1-3H3,(H,23,24)
InChIKeyJTISANXZRSDVIZ-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.30
Rot. Bonds10

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine (PubChem CID 111273765) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
PubChem CID111273765
Molecular FormulaC22H35N7O2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCCN2CCOCC2)N(C)CCOc2ccccc2)n1C
InChIInChI=1S/C22H35N7O2/c1-19-25-26-21(28(19)3)18-24-22(23-10-7-11-29-13-15-30-16-14-29)27(2)12-17-31-20-8-5-4-6-9-20/h4-6,8-9H,7,10-18H2,1-3H3,(H,23,24)
InChIKeyJTISANXZRSDVIZ-UHFFFAOYSA-N
XLogP1.30
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.30
H-Bond Donors ≤ 51
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-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274408
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111419263
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 111199312
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946866
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419373
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-prop-2-enylguanidine
CID 111419239
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
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine (CID 111273765) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine is Cc1nnc(C/N=C(/NCCCN2CCOCC2)N(C)CCOc2ccccc2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine?
The InChIKey is JTISANXZRSDVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-19-25-26-21(28(19)3)18-24-22(23-10-7-11-29-13-15-30-16-14-29)27(2)12-17-31-20-8-5-4-6-9-20/h4-6,8-9H,7,10-18H2,1-3H3,(H,23,24).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine has a molecular weight of 429.57 g/mol, XLogP of 1.30, 10 rotatable bonds, 1 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-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111273765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).