1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H30IN3O2S — CID 111564021

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-22-21(23-13-12-18-10-6-14-27-18)24-15-16-7-5-11-19(25-2)20(16)26-17-8-3-4-9-17;/h5-7,10-11,14,17H,3-4,8-9,12-13,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyJYTRAEKPYBIJBC-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.60
Rot. Bonds8

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111564021) has the molecular formula C21H30IN3O2S and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111564021
Molecular FormulaC21H30IN3O2S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-22-21(23-13-12-18-10-6-14-27-18)24-15-16-7-5-11-19(25-2)20(16)26-17-8-3-4-9-17;/h5-7,10-11,14,17H,3-4,8-9,12-13,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyJYTRAEKPYBIJBC-UHFFFAOYSA-N
XLogP4.60
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.60
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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111564793
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111564501
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111349985
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111349986
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111564740
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111564302
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564386
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111564293

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111564021) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCc1cccc(OC)c1OC1CCCC1.I.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is JYTRAEKPYBIJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.HI/c1-22-21(23-13-12-18-10-6-14-27-18)24-15-16-7-5-11-19(25-2)20(16)26-17-8-3-4-9-17;/h5-7,10-11,14,17H,3-4,8-9,12-13,15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111564021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).