1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine

C15H34N4O3S — CID 111239183

IUPAC1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C15H34N4O3S/c1-5-7-13-22-14-9-11-18-15(16-3)17-10-8-12-19(4)23(20,21)6-2/h5-14H2,1-4H3,(H2,16,17,18)
InChIKeySCBWNPGPZBBJBK-UHFFFAOYSA-N
MW350.53 g/mol
LogP1.03
Rot. Bonds13

About 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine (PubChem CID 111239183) has the molecular formula C15H34N4O3S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
PubChem CID111239183
Molecular FormulaC15H34N4O3S
Molecular Weight350.53 g/mol
Exact Mass350.24
IUPAC Name1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C15H34N4O3S/c1-5-7-13-22-14-9-11-18-15(16-3)17-10-8-12-19(4)23(20,21)6-2/h5-14H2,1-4H3,(H2,16,17,18)
InChIKeySCBWNPGPZBBJBK-UHFFFAOYSA-N
XLogP1.03
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 51.03
H-Bond Donors ≤ 52
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

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111392540
1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2,3-dimethylguanidine
CID 75462498
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-prop-2-enylguanidine
CID 110982045
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179934
1-(3-butoxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111240064
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125976
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine (CID 111239183) is 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCCCN(C)S(=O)(=O)CC.
What is the InChIKey of 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine?
The InChIKey is SCBWNPGPZBBJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O3S/c1-5-7-13-22-14-9-11-18-15(16-3)17-10-8-12-19(4)23(20,21)6-2/h5-14H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine has a molecular weight of 350.53 g/mol, XLogP of 1.03, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine is sourced from PubChem (CID 111239183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).