2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C21H29N3O2S — CID 109420546

IUPAC2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OC1CCC1)NCC(C)(O)c1cccs1
InChIInChI=1S/C21H29N3O2S/c1-3-22-20(24-15-21(2,25)19-12-7-13-27-19)23-14-16-8-4-5-11-18(16)26-17-9-6-10-17/h4-5,7-8,11-13,17,25H,3,6,9-10,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyPCBGNODTDRFNTI-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.64
Rot. Bonds8

About 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109420546) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109420546
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OC1CCC1)NCC(C)(O)c1cccs1
InChIInChI=1S/C21H29N3O2S/c1-3-22-20(24-15-21(2,25)19-12-7-13-27-19)23-14-16-8-4-5-11-18(16)26-17-9-6-10-17/h4-5,7-8,11-13,17,25H,3,6,9-10,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyPCBGNODTDRFNTI-UHFFFAOYSA-N
XLogP3.64
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420545
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420054
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672867
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420257
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109419624
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657220
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419946
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872
1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111625927

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109420546) is 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\Cc1ccccc1OC1CCC1)NCC(C)(O)c1cccs1.
What is the InChIKey of 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is PCBGNODTDRFNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-3-22-20(24-15-21(2,25)19-12-7-13-27-19)23-14-16-8-4-5-11-18(16)26-17-9-6-10-17/h4-5,7-8,11-13,17,25H,3,6,9-10,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 387.55 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109420546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).