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

C18H25ClN6 — CID 111699239

IUPAC1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN6/c1-3-16-24-23-13-25(16)11-10-21-17(20-2)22-12-18(8-9-18)14-4-6-15(19)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H2,20,21,22)
InChIKeyDQLJVXJAJWPTTB-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.39
Rot. Bonds7

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

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111699239) has the molecular formula C18H25ClN6 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111699239
Molecular FormulaC18H25ClN6
Molecular Weight360.89 g/mol
Exact Mass360.18
IUPAC Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN6/c1-3-16-24-23-13-25(16)11-10-21-17(20-2)22-12-18(8-9-18)14-4-6-15(19)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H2,20,21,22)
InChIKeyDQLJVXJAJWPTTB-UHFFFAOYSA-N
XLogP2.39
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.39
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111701551
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111699150
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700964
1-(1-adamantylmethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111513511
N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111700020
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111982089
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111639910
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111982088
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855909
1-(2-cyclohexylethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700326
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699895
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473075

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (CID 111699239) is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCC1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is DQLJVXJAJWPTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6/c1-3-16-24-23-13-25(16)11-10-21-17(20-2)22-12-18(8-9-18)14-4-6-15(19)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 360.89 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111699239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).