1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine

C13H26N6 — CID 111815492

IUPAC1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCN(C)C(C/N=C(\N)NC(C)(C)C)c1cnn(C)c1
InChIInChI=1S/C13H26N6/c1-13(2,3)17-12(14)15-8-11(18(4)5)10-7-16-19(6)9-10/h7,9,11H,8H2,1-6H3,(H3,14,15,17)
InChIKeyQBFJTJUYNSIRPC-UHFFFAOYSA-N
MW266.39 g/mol
LogP0.73
Rot. Bonds4

About 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111815492) has the molecular formula C13H26N6 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111815492
Molecular FormulaC13H26N6
Molecular Weight266.39 g/mol
Exact Mass266.22
IUPAC Name1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCN(C)C(C/N=C(\N)NC(C)(C)C)c1cnn(C)c1
InChIInChI=1S/C13H26N6/c1-13(2,3)17-12(14)15-8-11(18(4)5)10-7-16-19(6)9-10/h7,9,11H,8H2,1-6H3,(H3,14,15,17)
InChIKeyQBFJTJUYNSIRPC-UHFFFAOYSA-N
XLogP0.73
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 50.73
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-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111815480
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111815416
N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111815483
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111815418
1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074122
1-tert-butyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 62362450
N-tert-butyl-2-[[[[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111797332
1-tert-butyl-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]guanidine
CID 111027530
ethyl 3-(dimethylamino)-3-(1-methylpyrazol-4-yl)propanoate
CID 64541804
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111792877
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111815470
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794892

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111815492) is 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine is CN(C)C(C/N=C(\N)NC(C)(C)C)c1cnn(C)c1.
What is the InChIKey of 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is QBFJTJUYNSIRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6/c1-13(2,3)17-12(14)15-8-11(18(4)5)10-7-16-19(6)9-10/h7,9,11H,8H2,1-6H3,(H3,14,15,17).
What are the key properties of 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 266.39 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111815492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).