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

C21H28IN3O2 — CID 111071478

IUPAC2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)Nc2cccc(C)c2)ccc1OC1CCCC1.I
InChIInChI=1S/C21H27N3O2.HI/c1-15-6-5-7-17(12-15)24-21(22)23-14-16-10-11-19(20(13-16)25-2)26-18-8-3-4-9-18;/h5-7,10-13,18H,3-4,8-9,14H2,1-2H3,(H3,22,23,24);1H
InChIKeyADMUMOQGRHHMNF-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.87
Rot. Bonds6

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

2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111071478) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111071478
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)Nc2cccc(C)c2)ccc1OC1CCCC1.I
InChIInChI=1S/C21H27N3O2.HI/c1-15-6-5-7-17(12-15)24-21(22)23-14-16-10-11-19(20(13-16)25-2)26-18-8-3-4-9-18;/h5-7,10-13,18H,3-4,8-9,14H2,1-2H3,(H3,22,23,24);1H
InChIKeyADMUMOQGRHHMNF-UHFFFAOYSA-N
XLogP4.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.87
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111811931
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111096254
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114
1-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111051805
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111811404
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111816435

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111071478) is 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide is COc1cc(C/N=C(\N)Nc2cccc(C)c2)ccc1OC1CCCC1.I.
What is the InChIKey of 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is ADMUMOQGRHHMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-15-6-5-7-17(12-15)24-21(22)23-14-16-10-11-19(20(13-16)25-2)26-18-8-3-4-9-18;/h5-7,10-13,18H,3-4,8-9,14H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111071478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).