1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine

C17H24Cl2N6 — CID 111514980

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N6/c1-4-16-23-22-12-25(16)9-8-21-17(20-5-2)24(3)11-13-6-7-14(18)15(19)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,21)
InChIKeyBANIKOMXUJMABD-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.24
Rot. Bonds7

About 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine

1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine (PubChem CID 111514980) has the molecular formula C17H24Cl2N6 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
PubChem CID111514980
Molecular FormulaC17H24Cl2N6
Molecular Weight383.33 g/mol
Exact Mass382.14
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N6/c1-4-16-23-22-12-25(16)9-8-21-17(20-5-2)24(3)11-13-6-7-14(18)15(19)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,21)
InChIKeyBANIKOMXUJMABD-UHFFFAOYSA-N
XLogP3.24
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111519458
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519484
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111306467
1-benzyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine
CID 136924475
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 136923687
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111293803
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111306373
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111306340
1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine
CID 111306399
1-[(4-ethylphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111514222

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine (CID 111514980) is 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine is CCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine?
The InChIKey is BANIKOMXUJMABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N6/c1-4-16-23-22-12-25(16)9-8-21-17(20-5-2)24(3)11-13-6-7-14(18)15(19)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine?
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine has a molecular weight of 383.33 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine is sourced from PubChem (CID 111514980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).