2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C16H24N6 — CID 111707395

IUPAC2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(C)(C)c1ccccc1
InChIInChI=1S/C16H24N6/c1-16(2,13-8-6-5-7-9-13)11-19-15(17-3)18-10-14-20-12-21-22(14)4/h5-9,12H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyAERLKRYVUCTBLV-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.46
Rot. Bonds5

About 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111707395) has the molecular formula C16H24N6 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111707395
Molecular FormulaC16H24N6
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(C)(C)c1ccccc1
InChIInChI=1S/C16H24N6/c1-16(2,13-8-6-5-7-9-13)11-19-15(17-3)18-10-14-20-12-21-22(14)4/h5-9,12H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyAERLKRYVUCTBLV-UHFFFAOYSA-N
XLogP1.46
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.46
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

2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708109
1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707683
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705077
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952893
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111706962
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111948769
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706465
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706521
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111707452
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705050

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111707395) is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1ncnn1C)NCC(C)(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is AERLKRYVUCTBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6/c1-16(2,13-8-6-5-7-9-13)11-19-15(17-3)18-10-14-20-12-21-22(14)4/h5-9,12H,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 300.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111707395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).