2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine

C23H32N4O2 — CID 111580915

IUPAC2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESCOc1ccc(C2(C/N=C(\N)NCCc3ccccn3)CCCCC2)cc1OC
InChIInChI=1S/C23H32N4O2/c1-28-20-10-9-18(16-21(20)29-2)23(12-5-3-6-13-23)17-27-22(24)26-15-11-19-8-4-7-14-25-19/h4,7-10,14,16H,3,5-6,11-13,15,17H2,1-2H3,(H3,24,26,27)
InChIKeyZGIREPDMRZBIFR-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.45
Rot. Bonds8

About 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine

2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111580915) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
PubChem CID111580915
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESCOc1ccc(C2(C/N=C(\N)NCCc3ccccn3)CCCCC2)cc1OC
InChIInChI=1S/C23H32N4O2/c1-28-20-10-9-18(16-21(20)29-2)23(12-5-3-6-13-23)17-27-22(24)26-15-11-19-8-4-7-14-25-19/h4,7-10,14,16H,3,5-6,11-13,15,17H2,1-2H3,(H3,24,26,27)
InChIKeyZGIREPDMRZBIFR-UHFFFAOYSA-N
XLogP3.45
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.45
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

2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 111335934
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111581035
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581034
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581032
1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111813289
2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111600960
2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111054383
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111821080
2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111859747
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111032714
2-(cyclooctylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111075397
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111088393

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine (CID 111580915) is 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine is COc1ccc(C2(C/N=C(\N)NCCc3ccccn3)CCCCC2)cc1OC.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is ZGIREPDMRZBIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-28-20-10-9-18(16-21(20)29-2)23(12-5-3-6-13-23)17-27-22(24)26-15-11-19-8-4-7-14-25-19/h4,7-10,14,16H,3,5-6,11-13,15,17H2,1-2H3,(H3,24,26,27).
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 396.54 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111580915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).