1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine

C12H21N5 — CID 119151281

IUPAC1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(/NCCn1ccnc1)NCC1CCC1
InChIInChI=1S/C12H21N5/c1-13-12(16-9-11-3-2-4-11)15-6-8-17-7-5-14-10-17/h5,7,10-11H,2-4,6,8-9H2,1H3,(H2,13,15,16)
InChIKeyFXMOPQDZZJMECT-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.85
Rot. Bonds5

About 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine

1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine (PubChem CID 119151281) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
PubChem CID119151281
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(/NCCn1ccnc1)NCC1CCC1
InChIInChI=1S/C12H21N5/c1-13-12(16-9-11-3-2-4-11)15-6-8-17-7-5-14-10-17/h5,7,10-11H,2-4,6,8-9H2,1H3,(H2,13,15,16)
InChIKeyFXMOPQDZZJMECT-UHFFFAOYSA-N
XLogP0.85
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide
CID 119151460
1-(3-cyclopentylpropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111946359
1-cyclopentyl-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 110991929
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111261046
1-(3-ethoxypropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111222590
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111623268
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644848
1-(2-imidazol-1-ylethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340771
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644847
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The IUPAC name of 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine (CID 119151281) is 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine is C/N=C(/NCCn1ccnc1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The InChIKey is FXMOPQDZZJMECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-13-12(16-9-11-3-2-4-11)15-6-8-17-7-5-14-10-17/h5,7,10-11H,2-4,6,8-9H2,1H3,(H2,13,15,16).
What are the key properties of 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine has a molecular weight of 235.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine is sourced from PubChem (CID 119151281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).