1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H27F3IN3O2 — CID 111985678

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C18H26F3N3O2.HI/c1-22-17(23-11-10-18(19,20)21)24-12-13-6-5-9-15(25-2)16(13)26-14-7-3-4-8-14;/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyJACQEOWNWGDKMC-UHFFFAOYSA-N
MW501.33 g/mol
LogP4.25
Rot. Bonds7

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111985678) has the molecular formula C18H27F3IN3O2 and a molecular weight of 501.33 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111985678
Molecular FormulaC18H27F3IN3O2
Molecular Weight501.33 g/mol
Exact Mass501.11
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C18H26F3N3O2.HI/c1-22-17(23-11-10-18(19,20)21)24-12-13-6-5-9-15(25-2)16(13)26-14-7-3-4-8-14;/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyJACQEOWNWGDKMC-UHFFFAOYSA-N
XLogP4.25
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473170
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111564514
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111564740
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111564501
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564386
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111564784
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111564021
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111564293
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111564793
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111564178

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111985678) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1cccc(OC)c1OC1CCCC1.I.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JACQEOWNWGDKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2.HI/c1-22-17(23-11-10-18(19,20)21)24-12-13-6-5-9-15(25-2)16(13)26-14-7-3-4-8-14;/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 501.33 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111985678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).