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

C17H25ClN6 — CID 111707513

IUPAC1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC(C)(C)c1ccccc1Cl
InChIInChI=1S/C17H25ClN6/c1-5-19-16(20-10-15-22-12-23-24(15)4)21-11-17(2,3)13-8-6-7-9-14(13)18/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyPDLSOTUNRBGNJE-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.50
Rot. Bonds6

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

1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111707513) has the molecular formula C17H25ClN6 and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111707513
Molecular FormulaC17H25ClN6
Molecular Weight348.88 g/mol
Exact Mass348.18
IUPAC Name1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC(C)(C)c1ccccc1Cl
InChIInChI=1S/C17H25ClN6/c1-5-19-16(20-10-15-22-12-23-24(15)4)21-11-17(2,3)13-8-6-7-9-14(13)18/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyPDLSOTUNRBGNJE-UHFFFAOYSA-N
XLogP2.50
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.50
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-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109417614
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015879
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970542
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524418
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706325
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705201
1-ethyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954198
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765
1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707260
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111706157

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111707513) is 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCC(C)(C)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is PDLSOTUNRBGNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6/c1-5-19-16(20-10-15-22-12-23-24(15)4)21-11-17(2,3)13-8-6-7-9-14(13)18/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 348.88 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111707513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).