1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C17H29N3O4S — CID 111514016

IUPAC1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCOCCS(C)(=O)=O)cc1
InChIInChI=1S/C17H29N3O4S/c1-5-24-16-8-6-15(7-9-16)14-20(3)17(18-2)19-10-11-23-12-13-25(4,21)22/h6-9H,5,10-14H2,1-4H3,(H,18,19)
InChIKeySOWHUIUWQUBMON-UHFFFAOYSA-N
MW371.50 g/mol
LogP1.15
Rot. Bonds10

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111514016) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111514016
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCOCCS(C)(=O)=O)cc1
InChIInChI=1S/C17H29N3O4S/c1-5-24-16-8-6-15(7-9-16)14-20(3)17(18-2)19-10-11-23-12-13-25(4,21)22/h6-9H,5,10-14H2,1-4H3,(H,18,19)
InChIKeySOWHUIUWQUBMON-UHFFFAOYSA-N
XLogP1.15
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514566
3-(2-butoxyethyl)-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275065
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514389
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517606
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275473
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111275472
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111274756
3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111274742
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111514016) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCOc1ccc(CN(C)/C(=N/C)NCCOCCS(C)(=O)=O)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is SOWHUIUWQUBMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-5-24-16-8-6-15(7-9-16)14-20(3)17(18-2)19-10-11-23-12-13-25(4,21)22/h6-9H,5,10-14H2,1-4H3,(H,18,19).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 371.50 g/mol, XLogP of 1.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111514016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).