2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine

C13H28N4 — CID 111065504

IUPAC2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
SMILESCCN1CCC(C/N=C(\N)NCCC(C)C)C1
InChIInChI=1S/C13H28N4/c1-4-17-8-6-12(10-17)9-16-13(14)15-7-5-11(2)3/h11-12H,4-10H2,1-3H3,(H3,14,15,16)
InChIKeyOIOAAPGEWZFESX-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.28
Rot. Bonds6

About 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine

2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111065504) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID111065504
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
SMILESCCN1CCC(C/N=C(\N)NCCC(C)C)C1
InChIInChI=1S/C13H28N4/c1-4-17-8-6-12(10-17)9-16-13(14)15-7-5-11(2)3/h11-12H,4-10H2,1-3H3,(H3,14,15,16)
InChIKeyOIOAAPGEWZFESX-UHFFFAOYSA-N
XLogP1.28
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.28
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-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
CID 95143617
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065519
2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859766
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081761
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912181
1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810844
1-hexyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081768
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081760
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705
N'-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanimidamide
CID 63175926
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine (CID 111065504) is 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine is CCN1CCC(C/N=C(\N)NCCC(C)C)C1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is OIOAAPGEWZFESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-4-17-8-6-12(10-17)9-16-13(14)15-7-5-11(2)3/h11-12H,4-10H2,1-3H3,(H3,14,15,16).
What are the key properties of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine?
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111065504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).