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

C18H25ClN6 — CID 111707897

IUPAC1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H25ClN6/c1-3-20-17(21-11-16-23-13-24-25(16)2)22-12-18(9-4-10-18)14-5-7-15(19)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyCDHKWKJGHFFUPR-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.65
Rot. Bonds6

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

1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111707897) has the molecular formula C18H25ClN6 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111707897
Molecular FormulaC18H25ClN6
Molecular Weight360.89 g/mol
Exact Mass360.18
IUPAC Name1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H25ClN6/c1-3-20-17(21-11-16-23-13-24-25(16)2)22-12-18(9-4-10-18)14-5-7-15(19)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyCDHKWKJGHFFUPR-UHFFFAOYSA-N
XLogP2.65
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.65
H-Bond Donors ≤ 52
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

1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706337
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705394
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015621
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708324
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111989554
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657208
1-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705049
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
CID 111706617
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938600

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111707897) is 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCC1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is CDHKWKJGHFFUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6/c1-3-20-17(21-11-16-23-13-24-25(16)2)22-12-18(9-4-10-18)14-5-7-15(19)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 360.89 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111707897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).