1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide

C15H26ClIN4O2S — CID 111175686

IUPAC1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCc1ccccc1Cl)S(C)(=O)=O.I
InChIInChI=1S/C15H25ClN4O2S.HI/c1-4-20(23(3,21)22)11-7-10-18-15(17-2)19-12-13-8-5-6-9-14(13)16;/h5-6,8-9H,4,7,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyRGJBCFZKADPLRF-UHFFFAOYSA-N
MW488.82 g/mol
LogP2.29
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111175686) has the molecular formula C15H26ClIN4O2S and a molecular weight of 488.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111175686
Molecular FormulaC15H26ClIN4O2S
Molecular Weight488.82 g/mol
Exact Mass488.05
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCc1ccccc1Cl)S(C)(=O)=O.I
InChIInChI=1S/C15H25ClN4O2S.HI/c1-4-20(23(3,21)22)11-7-10-18-15(17-2)19-12-13-8-5-6-9-14(13)16;/h5-6,8-9H,4,7,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyRGJBCFZKADPLRF-UHFFFAOYSA-N
XLogP2.29
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.82
LogP ≤ 52.29
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359649
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111175257
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245079
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957106
1-[(2-chlorophenyl)methyl]-3-[2-[ethyl(propyl)amino]ethyl]-2-methylguanidine
CID 111835467
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111781588
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251160
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111175686) is 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N\C)NCc1ccccc1Cl)S(C)(=O)=O.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is RGJBCFZKADPLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O2S.HI/c1-4-20(23(3,21)22)11-7-10-18-15(17-2)19-12-13-8-5-6-9-14(13)16;/h5-6,8-9H,4,7,10-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.82 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111175686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).