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

C19H31N3O3 — CID 111335934

IUPAC2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN/C(N)=N/CC1(c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C19H31N3O3/c1-23-12-11-21-18(20)22-14-19(9-5-4-6-10-19)15-7-8-16(24-2)17(13-15)25-3/h7-8,13H,4-6,9-12,14H2,1-3H3,(H3,20,21,22)
InChIKeyPTHSPISTFZZDEA-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.46
Rot. Bonds8

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

2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine (PubChem CID 111335934) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
PubChem CID111335934
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN/C(N)=N/CC1(c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C19H31N3O3/c1-23-12-11-21-18(20)22-14-19(9-5-4-6-10-19)15-7-8-16(24-2)17(13-15)25-3/h7-8,13H,4-6,9-12,14H2,1-3H3,(H3,20,21,22)
InChIKeyPTHSPISTFZZDEA-UHFFFAOYSA-N
XLogP2.46
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 110926705
2-[[1-(3-fluorophenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926714
1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111813289
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111580915
2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-propylguanidine
CID 111081352
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111581016
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111580853
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111580972
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111080703
1-(cyclobutylmethyl)-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 111807364

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine (CID 111335934) is 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine is COCCN/C(N)=N/CC1(c2ccc(OC)c(OC)c2)CCCCC1.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine?
The InChIKey is PTHSPISTFZZDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-23-12-11-21-18(20)22-14-19(9-5-4-6-10-19)15-7-8-16(24-2)17(13-15)25-3/h7-8,13H,4-6,9-12,14H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine?
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine has a molecular weight of 349.48 g/mol, XLogP of 2.46, 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-methoxyethyl)guanidine is sourced from PubChem (CID 111335934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).