1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C15H31N5O3S — CID 111929111

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C15H31N5O3S/c1-4-16-15(18-13-14(21)20-11-6-7-12-20)17-9-8-10-19(3)24(22,23)5-2/h4-13H2,1-3H3,(H2,16,17,18)
InChIKeyKULDACQQJHACTF-UHFFFAOYSA-N
MW361.51 g/mol
LogP-0.16
Rot. Bonds9

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111929111) has the molecular formula C15H31N5O3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111929111
Molecular FormulaC15H31N5O3S
Molecular Weight361.51 g/mol
Exact Mass361.21
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C15H31N5O3S/c1-4-16-15(18-13-14(21)20-11-6-7-12-20)17-9-8-10-19(3)24(22,23)5-2/h4-13H2,1-3H3,(H2,16,17,18)
InChIKeyKULDACQQJHACTF-UHFFFAOYSA-N
XLogP-0.16
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 5-0.16
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-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929110
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929188
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
1-ethyl-3-(2-methylsulfonylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929069
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
1-ethyl-3-(5-methylhexyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111579811
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111573459
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348022
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929020
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111389814
1-(4-cyclopentylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111608690

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111929111) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCCCN(C)S(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is KULDACQQJHACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O3S/c1-4-16-15(18-13-14(21)20-11-6-7-12-20)17-9-8-10-19(3)24(22,23)5-2/h4-13H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 361.51 g/mol, XLogP of -0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111929111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).