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

C16H27ClN4O2S — CID 111305821

IUPAC1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
SMILESCCN(CCCN/C(=N\C)N(C)Cc1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H27ClN4O2S/c1-5-21(24(4,22)23)11-7-10-19-16(18-2)20(3)13-14-8-6-9-15(17)12-14/h6,8-9,12H,5,7,10-11,13H2,1-4H3,(H,18,19)
InChIKeyREDUILKWXDGJRY-UHFFFAOYSA-N
MW374.94 g/mol
LogP2.02
Rot. Bonds8

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

1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine (PubChem CID 111305821) has the molecular formula C16H27ClN4O2S and a molecular weight of 374.94 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
PubChem CID111305821
Molecular FormulaC16H27ClN4O2S
Molecular Weight374.94 g/mol
Exact Mass374.15
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
SMILESCCN(CCCN/C(=N\C)N(C)Cc1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H27ClN4O2S/c1-5-21(24(4,22)23)11-7-10-19-16(18-2)20(3)13-14-8-6-9-15(17)12-14/h6,8-9,12H,5,7,10-11,13H2,1-4H3,(H,18,19)
InChIKeyREDUILKWXDGJRY-UHFFFAOYSA-N
XLogP2.02
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 52.02
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'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307694
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111288531
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282421
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514959
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491
1-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111305883
1-[(3-chlorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine
CID 111305205

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine (CID 111305821) is 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine is CCN(CCCN/C(=N\C)N(C)Cc1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine?
The InChIKey is REDUILKWXDGJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O2S/c1-5-21(24(4,22)23)11-7-10-19-16(18-2)20(3)13-14-8-6-9-15(17)12-14/h6,8-9,12H,5,7,10-11,13H2,1-4H3,(H,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine?
1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine has a molecular weight of 374.94 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111305821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).