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

C16H23ClN6 — CID 111294681

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nncn1CC)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClN6/c1-4-18-16(19-10-15-21-20-12-23(15)5-2)22(3)11-13-8-6-7-9-14(13)17/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeySUMABVJVRMQRNQ-UHFFFAOYSA-N
MW334.86 g/mol
LogP2.55
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine (PubChem CID 111294681) has the molecular formula C16H23ClN6 and a molecular weight of 334.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
PubChem CID111294681
Molecular FormulaC16H23ClN6
Molecular Weight334.86 g/mol
Exact Mass334.17
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nncn1CC)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClN6/c1-4-18-16(19-10-15-21-20-12-23(15)5-2)22(3)11-13-8-6-7-9-14(13)17/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeySUMABVJVRMQRNQ-UHFFFAOYSA-N
XLogP2.55
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.86
LogP ≤ 52.55
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281729
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111293803
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 111275016
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111282137
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine
CID 109391084
3-[(2-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394894
3-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111294807
1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111275989
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111305690
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111295097
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111294917

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine (CID 111294681) is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine is CCN/C(=N\Cc1nncn1CC)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The InChIKey is SUMABVJVRMQRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6/c1-4-18-16(19-10-15-21-20-12-23(15)5-2)22(3)11-13-8-6-7-9-14(13)17/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine has a molecular weight of 334.86 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 111294681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).