1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

C13H27N3 — CID 109470050

IUPAC1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCC1(CC)CCC1
InChIInChI=1S/C13H27N3/c1-4-6-10-15-12(14-3)16-11-13(5-2)8-7-9-13/h4-11H2,1-3H3,(H2,14,15,16)
InChIKeyXSWCUJCCQSWQJD-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.53
Rot. Bonds6

About 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (PubChem CID 109470050) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
PubChem CID109470050
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCC1(CC)CCC1
InChIInChI=1S/C13H27N3/c1-4-6-10-15-12(14-3)16-11-13(5-2)8-7-9-13/h4-11H2,1-3H3,(H2,14,15,16)
InChIKeyXSWCUJCCQSWQJD-UHFFFAOYSA-N
XLogP2.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-[3-(diethylamino)propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109468661
1-(3-ethoxypropyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469390
methyl 5-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109470016
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109469009
1-[(1-ethylcyclobutyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109469670
methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 109468990
ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109469358
N-[3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109470199
2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109469065
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 109468657
1-butyl-3-[(1-ethylcyclobutyl)methyl]urea
CID 103740930
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 109470912

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (CID 109470050) is 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is CCCCN/C(=N\C)NCC1(CC)CCC1.
What is the InChIKey of 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The InChIKey is XSWCUJCCQSWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-4-6-10-15-12(14-3)16-11-13(5-2)8-7-9-13/h4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine has a molecular weight of 225.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109470050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).