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

C23H34N4O2S — CID 111564837

IUPAC2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCc1nc(C)cs1
InChIInChI=1S/C23H34N4O2S/c1-4-24-23(25-14-8-13-21-27-17(2)16-30-21)26-15-18-9-7-12-20(28-3)22(18)29-19-10-5-6-11-19/h7,9,12,16,19H,4-6,8,10-11,13-15H2,1-3H3,(H2,24,25,26)
InChIKeyXHZSUJZSVWPMQI-UHFFFAOYSA-N
MW430.62 g/mol
LogP4.47
Rot. Bonds10

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

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 111564837) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
PubChem CID111564837
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCc1nc(C)cs1
InChIInChI=1S/C23H34N4O2S/c1-4-24-23(25-14-8-13-21-27-17(2)16-30-21)26-15-18-9-7-12-20(28-3)22(18)29-19-10-5-6-11-19/h7,9,12,16,19H,4-6,8,10-11,13-15H2,1-3H3,(H2,24,25,26)
InChIKeyXHZSUJZSVWPMQI-UHFFFAOYSA-N
XLogP4.47
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111218168
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111564568
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111564223
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111564844
methyl 5-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111564580
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111564106
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111564210
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111564101
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111564667
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111564454

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (CID 111564837) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCc1nc(C)cs1.
What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The InChIKey is XHZSUJZSVWPMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-4-24-23(25-14-8-13-21-27-17(2)16-30-21)26-15-18-9-7-12-20(28-3)22(18)29-19-10-5-6-11-19/h7,9,12,16,19H,4-6,8,10-11,13-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 430.62 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111564837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).