1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C12H21N5O — CID 119151403

IUPAC1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1nc(C)no1)NCC1CCC1
InChIInChI=1S/C12H21N5O/c1-9-16-11(18-17-9)6-7-14-12(13-2)15-8-10-4-3-5-10/h10H,3-8H2,1-2H3,(H2,13,14,15)
InChIKeyVJCYPUFRAVQKBU-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.89
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 119151403) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID119151403
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1nc(C)no1)NCC1CCC1
InChIInChI=1S/C12H21N5O/c1-9-16-11(18-17-9)6-7-14-12(13-2)15-8-10-4-3-5-10/h10H,3-8H2,1-2H3,(H2,13,14,15)
InChIKeyVJCYPUFRAVQKBU-UHFFFAOYSA-N
XLogP0.89
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.89
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

N-(cyclobutylmethyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106414085
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-propylguanidine
CID 111226917
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407536
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 75533491
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111943507
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 109470033
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943506
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111196732
N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382988
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277118
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317818
1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 110976051

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 119151403) is 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is C/N=C(/NCCc1nc(C)no1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is VJCYPUFRAVQKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9-16-11(18-17-9)6-7-14-12(13-2)15-8-10-4-3-5-10/h10H,3-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 251.33 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 119151403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).