2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine

C16H28N4O4S — CID 111076263

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN(CCCN/C(N)=N/Cc1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C16H28N4O4S/c1-5-20(25(4,21)22)10-6-9-18-16(17)19-12-13-7-8-14(23-2)15(11-13)24-3/h7-8,11H,5-6,9-10,12H2,1-4H3,(H3,17,18,19)
InChIKeySSTBAXRENWFCNN-UHFFFAOYSA-N
MW372.49 g/mol
LogP0.78
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (PubChem CID 111076263) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
PubChem CID111076263
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN(CCCN/C(N)=N/Cc1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C16H28N4O4S/c1-5-20(25(4,21)22)10-6-9-18-16(17)19-12-13-7-8-14(23-2)15(11-13)24-3/h7-8,11H,5-6,9-10,12H2,1-4H3,(H3,17,18,19)
InChIKeySSTBAXRENWFCNN-UHFFFAOYSA-N
XLogP0.78
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.78
H-Bond Donors ≤ 52
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111214824
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085352
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975475
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (CID 111076263) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is CCN(CCCN/C(N)=N/Cc1ccc(OC)c(OC)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The InChIKey is SSTBAXRENWFCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O4S/c1-5-20(25(4,21)22)10-6-9-18-16(17)19-12-13-7-8-14(23-2)15(11-13)24-3/h7-8,11H,5-6,9-10,12H2,1-4H3,(H3,17,18,19).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine has a molecular weight of 372.49 g/mol, XLogP of 0.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is sourced from PubChem (CID 111076263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).