2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C17H33N5 — CID 111782446

IUPAC2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C17H33N5/c1-7-8-9-10-11-13(2)20-17(18-5)19-12-16-14(3)21-22(6)15(16)4/h13H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyYCDALHOWEKYYNH-UHFFFAOYSA-N
MW307.49 g/mol
LogP3.06
Rot. Bonds8

About 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111782446) has the molecular formula C17H33N5 and a molecular weight of 307.49 g/mol. Its IUPAC name is 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111782446
Molecular FormulaC17H33N5
Molecular Weight307.49 g/mol
Exact Mass307.27
IUPAC Name2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C17H33N5/c1-7-8-9-10-11-13(2)20-17(18-5)19-12-16-14(3)21-22(6)15(16)4/h13H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyYCDALHOWEKYYNH-UHFFFAOYSA-N
XLogP3.06
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950901
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109482815
1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953043
1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110945595
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid
CID 162690079
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773178
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773166
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-[4-(diethylamino)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950729

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111782446) is 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCCCCCC(C)N/C(=N\C)NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is YCDALHOWEKYYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5/c1-7-8-9-10-11-13(2)20-17(18-5)19-12-16-14(3)21-22(6)15(16)4/h13H,7-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 307.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111782446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).