1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C20H29IN4O2 — CID 109430884

IUPAC1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1OC1CCCC1.I
InChIInChI=1S/C20H28N4O2.HI/c1-14-15(2)25-19(24-14)13-23-20(21-3)22-12-16-8-4-7-11-18(16)26-17-9-5-6-10-17;/h4,7-8,11,17H,5-6,9-10,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyNSXCLYUUMNRCKB-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.10
Rot. Bonds6

About 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109430884) has the molecular formula C20H29IN4O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109430884
Molecular FormulaC20H29IN4O2
Molecular Weight484.38 g/mol
Exact Mass484.13
IUPAC Name1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1OC1CCCC1.I
InChIInChI=1S/C20H28N4O2.HI/c1-14-15(2)25-19(24-14)13-23-20(21-3)22-12-16-8-4-7-11-18(16)26-17-9-5-6-10-17;/h4,7-8,11,17H,5-6,9-10,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyNSXCLYUUMNRCKB-UHFFFAOYSA-N
XLogP4.10
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939122
1-cyclopentyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110989646
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 109428300
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973174
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109429720
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979644
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962948
1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine
CID 110964191
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375203
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111625845
1-[(2-cyclobutyloxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 111625898

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 109430884) is 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1OC1CCCC1.I.
What is the InChIKey of 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NSXCLYUUMNRCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.HI/c1-14-15(2)25-19(24-14)13-23-20(21-3)22-12-16-8-4-7-11-18(16)26-17-9-5-6-10-17;/h4,7-8,11,17H,5-6,9-10,12-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109430884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).