1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine

C17H27N3O — CID 110956920

IUPAC1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1cccc(CN/C(=N\C)NC2CCCCC2)c1
InChIInChI=1S/C17H27N3O/c1-3-21-16-11-7-8-14(12-16)13-19-17(18-2)20-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3,(H2,18,19,20)
InChIKeyGLZNFMPXJZSJSV-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.08
Rot. Bonds5

About 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine

1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 110956920) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
PubChem CID110956920
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1cccc(CN/C(=N\C)NC2CCCCC2)c1
InChIInChI=1S/C17H27N3O/c1-3-21-16-11-7-8-14(12-16)13-19-17(18-2)20-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3,(H2,18,19,20)
InChIKeyGLZNFMPXJZSJSV-UHFFFAOYSA-N
XLogP3.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-ethoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255685
2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111546610
1-cyclopentyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 110992731
1-cyclopentyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110992770
ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329582
N-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 75369581
2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110985322
ethyl 4-[[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328920
N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111019855
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131759
1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758821
N-cyclopropyl-2-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 109438365

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine (CID 110956920) is 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine is CCOc1cccc(CN/C(=N\C)NC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is GLZNFMPXJZSJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-21-16-11-7-8-14(12-16)13-19-17(18-2)20-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine?
1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 289.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110956920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).