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

C20H28IN3O2S — CID 111564302

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C20H27N3O2S.HI/c1-21-20(22-12-15-10-11-26-14-15)23-13-16-6-5-9-18(24-2)19(16)25-17-7-3-4-8-17;/h5-6,9-11,14,17H,3-4,7-8,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyUBCYAJRHWVOBBO-UHFFFAOYSA-N
MW501.43 g/mol
LogP4.56
Rot. Bonds7

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

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111564302) has the molecular formula C20H28IN3O2S and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111564302
Molecular FormulaC20H28IN3O2S
Molecular Weight501.43 g/mol
Exact Mass501.09
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C20H27N3O2S.HI/c1-21-20(22-12-15-10-11-26-14-15)23-13-16-6-5-9-18(24-2)19(16)25-17-7-3-4-8-17;/h5-6,9-11,14,17H,3-4,7-8,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyUBCYAJRHWVOBBO-UHFFFAOYSA-N
XLogP4.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.56
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-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
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-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564256
1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111564551
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111564021
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111564640
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111564178
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-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564746

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111564302) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NCc1cccc(OC)c1OC1CCCC1.I.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is UBCYAJRHWVOBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.HI/c1-21-20(22-12-15-10-11-26-14-15)23-13-16-6-5-9-18(24-2)19(16)25-17-7-3-4-8-17;/h5-6,9-11,14,17H,3-4,7-8,12-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 501.43 g/mol, XLogP of 4.56, 7 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-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111564302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).