1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine

C21H30N4OS — CID 111628500

IUPAC1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCCCSC
InChIInChI=1S/C21H30N4OS/c1-3-22-21(24-13-7-8-15-27-2)25-16-19-12-9-14-23-20(19)26-17-18-10-5-4-6-11-18/h4-6,9-12,14H,3,7-8,13,15-17H2,1-2H3,(H2,22,24,25)
InChIKeyHPBUDVRBGUZWNH-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.86
Rot. Bonds11

About 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine

1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111628500) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
PubChem CID111628500
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCCCSC
InChIInChI=1S/C21H30N4OS/c1-3-22-21(24-13-7-8-15-27-2)25-16-19-12-9-14-23-20(19)26-17-18-10-5-4-6-11-18/h4-6,9-12,14H,3,7-8,13,15-17H2,1-2H3,(H2,22,24,25)
InChIKeyHPBUDVRBGUZWNH-UHFFFAOYSA-N
XLogP3.86
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109417046
1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111179842
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344604
N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928178
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111644354
1-cyclopentyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110989697
1-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-butyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111050524

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine (CID 111628500) is 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCCCSC.
What is the InChIKey of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is HPBUDVRBGUZWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-22-21(24-13-7-8-15-27-2)25-16-19-12-9-14-23-20(19)26-17-18-10-5-4-6-11-18/h4-6,9-12,14H,3,7-8,13,15-17H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111628500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).