1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

C22H32N4O2S — CID 111532153

IUPAC1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCc2ccc(OC)c(OC3CCCC3)c2)s1
InChIInChI=1S/C22H32N4O2S/c1-4-18-15-25-21(29-18)11-12-24-22(23-2)26-14-16-9-10-19(27-3)20(13-16)28-17-7-5-6-8-17/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H2,23,24,26)
InChIKeyQDTXPJDYMKURBU-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.94
Rot. Bonds9

About 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (PubChem CID 111532153) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
PubChem CID111532153
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCc2ccc(OC)c(OC3CCCC3)c2)s1
InChIInChI=1S/C22H32N4O2S/c1-4-18-15-25-21(29-18)11-12-24-22(23-2)26-14-16-9-10-19(27-3)20(13-16)28-17-7-5-6-8-17/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H2,23,24,26)
InChIKeyQDTXPJDYMKURBU-UHFFFAOYSA-N
XLogP3.94
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
methyl 5-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111531939
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111531720
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532074
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111533201
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111213717
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110992276
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201134
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111531480
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536
1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982611

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (CID 111532153) is 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is CCc1cnc(CCN/C(=N\C)NCc2ccc(OC)c(OC3CCCC3)c2)s1.
What is the InChIKey of 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The InChIKey is QDTXPJDYMKURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-4-18-15-25-21(29-18)11-12-24-22(23-2)26-14-16-9-10-19(27-3)20(13-16)28-17-7-5-6-8-17/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine has a molecular weight of 416.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111532153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).