2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

C22H25ClN6O — CID 111892225

IUPAC2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccc(Cl)cc2)NC2CCOc3ccccc32)n1C
InChIInChI=1S/C22H25ClN6O/c1-15-27-28-21(29(15)2)14-25-22(24-13-16-7-9-17(23)10-8-16)26-19-11-12-30-20-6-4-3-5-18(19)20/h3-10,19H,11-14H2,1-2H3,(H2,24,25,26)
InChIKeyOXODVWGGICYANG-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.54
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111892225) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111892225
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccc(Cl)cc2)NC2CCOc3ccccc32)n1C
InChIInChI=1S/C22H25ClN6O/c1-15-27-28-21(29(15)2)14-25-22(24-13-16-7-9-17(23)10-8-16)26-19-11-12-30-20-6-4-3-5-18(19)20/h3-10,19H,11-14H2,1-2H3,(H2,24,25,26)
InChIKeyOXODVWGGICYANG-UHFFFAOYSA-N
XLogP3.54
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.54
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'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111316196
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983424
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494455
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111906986
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111538288
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111131574
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860345
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022
2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111563625
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111766090
2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111306041
2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111907765

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111892225) is 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is Cc1nnc(CN/C(=N\Cc2ccc(Cl)cc2)NC2CCOc3ccccc32)n1C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is OXODVWGGICYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-15-27-28-21(29(15)2)14-25-22(24-13-16-7-9-17(23)10-8-16)26-19-11-12-30-20-6-4-3-5-18(19)20/h3-10,19H,11-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 424.94 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111892225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).