2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

C16H25N3O2 — CID 111025158

IUPAC2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC2CCC2)cc1OC
InChIInChI=1S/C16H25N3O2/c1-20-14-7-6-12(10-15(14)21-2)8-9-18-16(17)19-11-13-4-3-5-13/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H3,17,18,19)
InChIKeyRGGIITNRVDFJQD-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.95
Rot. Bonds7

About 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111025158) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111025158
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC2CCC2)cc1OC
InChIInChI=1S/C16H25N3O2/c1-20-14-7-6-12(10-15(14)21-2)8-9-18-16(17)19-11-13-4-3-5-13/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H3,17,18,19)
InChIKeyRGGIITNRVDFJQD-UHFFFAOYSA-N
XLogP1.95
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.95
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-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084259
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
CID 111859859
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025162
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065423
2-(cyclobutylmethyl)-1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111100224
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111084683
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea
CID 94855250
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111034652
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090838

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111025158) is 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CC2CCC2)cc1OC.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is RGGIITNRVDFJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-20-14-7-6-12(10-15(14)21-2)8-9-18-16(17)19-11-13-4-3-5-13/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 291.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111025158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).