1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine

C21H29N3O3S — CID 111216843

IUPAC1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H29N3O3S/c1-3-22-21(24-16-19-12-7-8-13-20(19)27-2)23-14-9-15-28(25,26)17-18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24)
InChIKeyPFFHQNJHNHQVBN-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.76
Rot. Bonds10

About 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 111216843) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID111216843
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H29N3O3S/c1-3-22-21(24-16-19-12-7-8-13-20(19)27-2)23-14-9-15-28(25,26)17-18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24)
InChIKeyPFFHQNJHNHQVBN-UHFFFAOYSA-N
XLogP2.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.76
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-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181468
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250382
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258790
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899728
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111512679
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955317
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267803
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (CID 111216843) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is PFFHQNJHNHQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-3-22-21(24-16-19-12-7-8-13-20(19)27-2)23-14-9-15-28(25,26)17-18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 403.55 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111216843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).