1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C22H30N6O — CID 111603257

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCc1c(CN/C(=N\Cc2nnc(C)n2C)NC2CCCCC2)oc2ccccc12
InChIInChI=1S/C22H30N6O/c1-15-18-11-7-8-12-19(18)29-20(15)13-23-22(25-17-9-5-4-6-10-17)24-14-21-27-26-16(2)28(21)3/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyRHWHLXAXZNUQJB-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.75
Rot. Bonds5

About 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603257) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603257
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCc1c(CN/C(=N\Cc2nnc(C)n2C)NC2CCCCC2)oc2ccccc12
InChIInChI=1S/C22H30N6O/c1-15-18-11-7-8-12-19(18)29-20(15)13-23-22(25-17-9-5-4-6-10-17)24-14-21-27-26-16(2)28(21)3/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyRHWHLXAXZNUQJB-UHFFFAOYSA-N
XLogP3.75
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111603780
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine
CID 111491382
2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111603382
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111840953
1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111217765
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110957869
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589
1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111214927

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603257) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is Cc1c(CN/C(=N\Cc2nnc(C)n2C)NC2CCCCC2)oc2ccccc12.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is RHWHLXAXZNUQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15-18-11-7-8-12-19(18)29-20(15)13-23-22(25-17-9-5-4-6-10-17)24-14-21-27-26-16(2)28(21)3/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 394.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).