2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

C22H26Cl2N6 — CID 111720510

IUPAC2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCCCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C22H26Cl2N6/c1-16-28-29-21(30(16)2)15-27-22(26-14-17-7-4-3-5-8-17)25-12-6-9-18-10-11-19(23)13-20(18)24/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyIPYRHNACKYWWEM-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.30
Rot. Bonds8

About 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111720510) has the molecular formula C22H26Cl2N6 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111720510
Molecular FormulaC22H26Cl2N6
Molecular Weight445.40 g/mol
Exact Mass444.16
IUPAC Name2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCCCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C22H26Cl2N6/c1-16-28-29-21(30(16)2)15-27-22(26-14-17-7-4-3-5-8-17)25-12-6-9-18-10-11-19(23)13-20(18)24/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyIPYRHNACKYWWEM-UHFFFAOYSA-N
XLogP4.30
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111540996
2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111278024
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111766090
1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111174817
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198800
2-benzyl-1-(4-cyclopentylbutyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111609014
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111947628
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860345
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589762

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111720510) is 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is Cc1nnc(CN/C(=N\Cc2ccccc2)NCCCc2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is IPYRHNACKYWWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6/c1-16-28-29-21(30(16)2)15-27-22(26-14-17-7-4-3-5-8-17)25-12-6-9-18-10-11-19(23)13-20(18)24/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 445.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111720510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).