3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine

C17H30N4O3S — CID 111282421

IUPAC3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCN(CCCN/C(=N\C)N(C)Cc1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C17H30N4O3S/c1-6-21(25(5,22)23)13-9-12-19-17(18-2)20(3)14-15-10-7-8-11-16(15)24-4/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,18,19)
InChIKeyBHNBZOUDOCPEOL-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.37
Rot. Bonds9

About 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111282421) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111282421
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCN(CCCN/C(=N\C)N(C)Cc1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C17H30N4O3S/c1-6-21(25(5,22)23)13-9-12-19-17(18-2)20(3)14-15-10-7-8-11-16(15)24-4/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,18,19)
InChIKeyBHNBZOUDOCPEOL-UHFFFAOYSA-N
XLogP1.37
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.37
H-Bond Donors ≤ 51
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

3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282663
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307694
1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111305821
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282539
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
tert-butyl N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111281706
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111288531
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111282421) is 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is CCN(CCCN/C(=N\C)N(C)Cc1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is BHNBZOUDOCPEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-6-21(25(5,22)23)13-9-12-19-17(18-2)20(3)14-15-10-7-8-11-16(15)24-4/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,18,19).
What are the key properties of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 370.52 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111282421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).