1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine

C13H28N4 — CID 111084251

IUPAC1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
SMILESCCN1CCCC(C/N=C(\N)NC(C)(C)C)C1
InChIInChI=1S/C13H28N4/c1-5-17-8-6-7-11(10-17)9-15-12(14)16-13(2,3)4/h11H,5-10H2,1-4H3,(H3,14,15,16)
InChIKeyNVUBCSSMQNXHCV-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.42
Rot. Bonds3

About 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine

1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine (PubChem CID 111084251) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
PubChem CID111084251
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
SMILESCCN1CCCC(C/N=C(\N)NC(C)(C)C)C1
InChIInChI=1S/C13H28N4/c1-5-17-8-6-7-11(10-17)9-15-12(14)16-13(2,3)4/h11H,5-10H2,1-4H3,(H3,14,15,16)
InChIKeyNVUBCSSMQNXHCV-UHFFFAOYSA-N
XLogP1.42
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081762
1-tert-butyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086316
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
N'-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanimidamide
CID 63175926
1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
CID 95143617
1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086847
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111065504
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084259
1-tert-butyl-2-(2-cyclopentylethyl)guanidine
CID 62363522
1-tert-butyl-2-[(3-hydroxycyclopentyl)methyl]guanidine
CID 106136629
[(3S)-1-ethylpiperidin-3-yl]methanol
CID 26722496
[(3R)-1-ethylpiperidin-3-yl]methanamine
CID 7200431

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine (CID 111084251) is 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine is CCN1CCCC(C/N=C(\N)NC(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine?
The InChIKey is NVUBCSSMQNXHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-5-17-8-6-7-11(10-17)9-15-12(14)16-13(2,3)4/h11H,5-10H2,1-4H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine?
1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111084251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).