2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine

C16H23N3O2 — CID 122096895

IUPAC2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2=CCCCC2)c1
InChIInChI=1S/C16H23N3O2/c1-20-13-8-9-15(21-2)14(10-13)19-16(17)18-11-12-6-4-3-5-7-12/h6,8-10H,3-5,7,11H2,1-2H3,(H3,17,18,19)
InChIKeyQRGXQGVAYRDKBP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.93
Rot. Bonds5

About 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine

2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 122096895) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID122096895
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2=CCCCC2)c1
InChIInChI=1S/C16H23N3O2/c1-20-13-8-9-15(21-2)14(10-13)19-16(17)18-11-12-6-4-3-5-7-12/h6,8-10H,3-5,7,11H2,1-2H3,(H3,17,18,19)
InChIKeyQRGXQGVAYRDKBP-UHFFFAOYSA-N
XLogP2.93
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
1-(2,5-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119121281
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117954
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111036766
1-(2,5-dimethoxyphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111087818
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111049963

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine (CID 122096895) is 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/CC2=CCCCC2)c1.
What is the InChIKey of 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is QRGXQGVAYRDKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-20-13-8-9-15(21-2)14(10-13)19-16(17)18-11-12-6-4-3-5-7-12/h6,8-10H,3-5,7,11H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine?
2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 289.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 122096895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).