3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine

C16H27FN4O2S — CID 111307694

IUPAC3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
SMILESCCN(CCCN/C(=N\C)N(C)Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H27FN4O2S/c1-5-21(24(4,22)23)12-6-11-19-16(18-2)20(3)13-14-7-9-15(17)10-8-14/h7-10H,5-6,11-13H2,1-4H3,(H,18,19)
InChIKeyCYOJOYUQEGXUFA-UHFFFAOYSA-N
MW358.48 g/mol
LogP1.50
Rot. Bonds8

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

3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111307694) has the molecular formula C16H27FN4O2S and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
PubChem CID111307694
Molecular FormulaC16H27FN4O2S
Molecular Weight358.48 g/mol
Exact Mass358.18
IUPAC Name3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
SMILESCCN(CCCN/C(=N\C)N(C)Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H27FN4O2S/c1-5-21(24(4,22)23)12-6-11-19-16(18-2)20(3)13-14-7-9-15(17)10-8-14/h7-10H,5-6,11-13H2,1-4H3,(H,18,19)
InChIKeyCYOJOYUQEGXUFA-UHFFFAOYSA-N
XLogP1.50
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111288531
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111305821
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282421
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307454
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111307960
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307959
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
3-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111307176
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine (CID 111307694) is 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine is CCN(CCCN/C(=N\C)N(C)Cc1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is CYOJOYUQEGXUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O2S/c1-5-21(24(4,22)23)12-6-11-19-16(18-2)20(3)13-14-7-9-15(17)10-8-14/h7-10H,5-6,11-13H2,1-4H3,(H,18,19).
What are the key properties of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 358.48 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111307694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).