2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine

C21H27N3O2 — CID 111811390

IUPAC2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
SMILESCOc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1OC1CCCC1
InChIInChI=1S/C21H27N3O2/c1-15-10-12-17(13-11-15)24-21(22)23-14-16-6-5-9-19(25-2)20(16)26-18-7-3-4-8-18/h5-6,9-13,18H,3-4,7-8,14H2,1-2H3,(H3,22,23,24)
InChIKeyAEOGBSWDDSNCLJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.25
Rot. Bonds6

About 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine (PubChem CID 111811390) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
PubChem CID111811390
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
SMILESCOc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1OC1CCCC1
InChIInChI=1S/C21H27N3O2/c1-15-10-12-17(13-11-15)24-21(22)23-14-16-6-5-9-19(25-2)20(16)26-18-7-3-4-8-18/h5-6,9-13,18H,3-4,7-8,14H2,1-2H3,(H3,22,23,24)
InChIKeyAEOGBSWDDSNCLJ-UHFFFAOYSA-N
XLogP4.25
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.25
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'}

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Related Compounds

2-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111045820
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111816435
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111811382
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111811404
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986
2-[(2-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431
(2-cyclopentyloxy-3-methoxyphenyl)methanamine
CID 43471488
2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
CID 117338039
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071478
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451
1-(3-chloro-4-methoxyphenyl)-2-[(2-cyclopentyloxy-3-pyridinyl)methyl]guanidine
CID 111050146

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine (CID 111811390) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine is COc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1OC1CCCC1.
What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine?
The InChIKey is AEOGBSWDDSNCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-10-12-17(13-11-15)24-21(22)23-14-16-6-5-9-19(25-2)20(16)26-18-7-3-4-8-18/h5-6,9-13,18H,3-4,7-8,14H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine?
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine has a molecular weight of 353.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111811390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).