2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine

C21H33N7O2 — CID 111777038

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCOc1ccccc1CCN/C(=N/Cc1nnc(C)n1C)NCCN1CCOCC1
InChIInChI=1S/C21H33N7O2/c1-17-25-26-20(27(17)2)16-24-21(23-10-11-28-12-14-30-15-13-28)22-9-8-18-6-4-5-7-19(18)29-3/h4-7H,8-16H2,1-3H3,(H2,22,23,24)
InChIKeyJEWJEMROHIDEFP-UHFFFAOYSA-N
MW415.54 g/mol
LogP0.74
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111777038) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111777038
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCOc1ccccc1CCN/C(=N/Cc1nnc(C)n1C)NCCN1CCOCC1
InChIInChI=1S/C21H33N7O2/c1-17-25-26-20(27(17)2)16-24-21(23-10-11-28-12-14-30-15-13-28)22-9-8-18-6-4-5-7-19(18)29-3/h4-7H,8-16H2,1-3H3,(H2,22,23,24)
InChIKeyJEWJEMROHIDEFP-UHFFFAOYSA-N
XLogP0.74
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111216784
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-[2-(2-methoxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111338966
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 111199312
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111338972
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777892
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972505
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111768873
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111491375
1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 110408119
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 111777038) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine is COc1ccccc1CCN/C(=N/Cc1nnc(C)n1C)NCCN1CCOCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is JEWJEMROHIDEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2/c1-17-25-26-20(27(17)2)16-24-21(23-10-11-28-12-14-30-15-13-28)22-9-8-18-6-4-5-7-19(18)29-3/h4-7H,8-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 415.54 g/mol, XLogP of 0.74, 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-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111777038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).