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

C16H28N4O4S — CID 111201244

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCNS(C)(=O)=O
InChIInChI=1S/C16H28N4O4S/c1-5-17-16(18-9-6-10-20-25(4,21)22)19-12-13-7-8-14(23-2)15(11-13)24-3/h7-8,11,20H,5-6,9-10,12H2,1-4H3,(H2,17,18,19)
InChIKeyZNBADQWXWFVADF-UHFFFAOYSA-N
MW372.49 g/mol
LogP0.70
Rot. Bonds10

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine (PubChem CID 111201244) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
PubChem CID111201244
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCNS(C)(=O)=O
InChIInChI=1S/C16H28N4O4S/c1-5-17-16(18-9-6-10-20-25(4,21)22)19-12-13-7-8-14(23-2)15(11-13)24-3/h7-8,11,20H,5-6,9-10,12H2,1-4H3,(H2,17,18,19)
InChIKeyZNBADQWXWFVADF-UHFFFAOYSA-N
XLogP0.70
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.70
H-Bond Donors ≤ 53
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-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111201727
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111200648
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111202317
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111202070

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine (CID 111201244) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCNS(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The InChIKey is ZNBADQWXWFVADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O4S/c1-5-17-16(18-9-6-10-20-25(4,21)22)19-12-13-7-8-14(23-2)15(11-13)24-3/h7-8,11,20H,5-6,9-10,12H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine has a molecular weight of 372.49 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine is sourced from PubChem (CID 111201244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).