1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine

C19H29N3O2 — CID 111208865

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1cccc(OC)c1OC
InChIInChI=1S/C19H29N3O2/c1-20-19(21-13-12-15-8-5-4-6-9-15)22-14-16-10-7-11-17(23-2)18(16)24-3/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,20,21,22)
InChIKeyRNOGWSKXCNFOKW-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111208865) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111208865
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1cccc(OC)c1OC
InChIInChI=1S/C19H29N3O2/c1-20-19(21-13-12-15-8-5-4-6-9-15)22-14-16-10-7-11-17(23-2)18(16)24-3/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,20,21,22)
InChIKeyRNOGWSKXCNFOKW-UHFFFAOYSA-N
XLogP3.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.26
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-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111209668
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111151408
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111208921
1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111576071
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295562
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111208880
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111208223
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126267
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473170
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208814
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111208815

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111208865) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCCC1=CCCCC1)NCc1cccc(OC)c1OC.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is RNOGWSKXCNFOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20-19(21-13-12-15-8-5-4-6-9-15)22-14-16-10-7-11-17(23-2)18(16)24-3/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 331.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111208865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).