1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine

C21H24N4OS — CID 111940929

IUPAC1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1cccnc1OCc1ccccc1
InChIInChI=1S/C21H24N4OS/c1-2-22-21(24-13-18-10-12-27-16-18)25-14-19-9-6-11-23-20(19)26-15-17-7-4-3-5-8-17/h3-12,16H,2,13-15H2,1H3,(H2,22,24,25)
InChIKeyQFIDUIHRASFTKE-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.98
Rot. Bonds8

About 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940929) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111940929
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1cccnc1OCc1ccccc1
InChIInChI=1S/C21H24N4OS/c1-2-22-21(24-13-18-10-12-27-16-18)25-14-19-9-6-11-23-20(19)26-15-17-7-4-3-5-8-17/h3-12,16H,2,13-15H2,1H3,(H2,22,24,25)
InChIKeyQFIDUIHRASFTKE-UHFFFAOYSA-N
XLogP3.98
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.98
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'}

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Related Compounds

1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939309
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200711
1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111179842
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900055
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617143
1-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900054
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617142
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109417046
1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243377

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111940929) is 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1cccnc1OCc1ccccc1.
What is the InChIKey of 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is QFIDUIHRASFTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-22-21(24-13-18-10-12-27-16-18)25-14-19-9-6-11-23-20(19)26-15-17-7-4-3-5-8-17/h3-12,16H,2,13-15H2,1H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 380.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).