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

C12H27IN4O2S — CID 111869129

IUPAC1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCC1CC1)S(C)(=O)=O.I
InChIInChI=1S/C12H26N4O2S.HI/c1-4-16(19(3,17)18)9-5-8-14-12(13-2)15-10-11-6-7-11;/h11H,4-10H2,1-3H3,(H2,13,14,15);1H
InChIKeyFMOTVRZLLXQFJF-UHFFFAOYSA-N
MW418.35 g/mol
LogP0.85
Rot. Bonds8

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

1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111869129) has the molecular formula C12H27IN4O2S and a molecular weight of 418.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111869129
Molecular FormulaC12H27IN4O2S
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Name1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCC1CC1)S(C)(=O)=O.I
InChIInChI=1S/C12H26N4O2S.HI/c1-4-16(19(3,17)18)9-5-8-14-12(13-2)15-10-11-6-7-11;/h11H,4-10H2,1-3H3,(H2,13,14,15);1H
InChIKeyFMOTVRZLLXQFJF-UHFFFAOYSA-N
XLogP0.85
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 50.85
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-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942737
1-(cyclopropylmethyl)-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111869545
1-cyclohexyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 110959303
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405113
1-(cyclopropylmethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111868210
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415817
1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111870010
1-(cyclopropylmethyl)-3-[7-(dimethylamino)heptyl]-2-methylguanidine;hydroiodide
CID 111869695
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111768061

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111869129) is 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N\C)NCC1CC1)S(C)(=O)=O.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is FMOTVRZLLXQFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2S.HI/c1-4-16(19(3,17)18)9-5-8-14-12(13-2)15-10-11-6-7-11;/h11H,4-10H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 418.35 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111869129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).