2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine

C13H27N3 — CID 119116780

IUPAC2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCN/C(=N\CC1CCC1)NC(C)C(C)C
InChIInChI=1S/C13H27N3/c1-5-14-13(16-11(4)10(2)3)15-9-12-7-6-8-12/h10-12H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyDWHJCROZHHTHQF-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.39
Rot. Bonds5

About 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine

2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 119116780) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID119116780
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCN/C(=N\CC1CCC1)NC(C)C(C)C
InChIInChI=1S/C13H27N3/c1-5-14-13(16-11(4)10(2)3)15-9-12-7-6-8-12/h10-12H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyDWHJCROZHHTHQF-UHFFFAOYSA-N
XLogP2.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-ethyl-3-(3-methylbutan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111000641
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
1-ethyl-3-propan-2-yl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111124097
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111000861
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111000857
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762884
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-propan-2-ylguanidine
CID 111789048
1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111173368
1-butan-2-yl-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110943909
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125993
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002732
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000387

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine (CID 119116780) is 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine is CCN/C(=N\CC1CCC1)NC(C)C(C)C.
What is the InChIKey of 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is DWHJCROZHHTHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-5-14-13(16-11(4)10(2)3)15-9-12-7-6-8-12/h10-12H,5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine?
2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 225.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 119116780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).