N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide

C13H28N4O2S — CID 110956756

IUPACN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCCC1
InChIInChI=1S/C13H28N4O2S/c1-4-14-13(16-10-6-7-11-16)15-9-8-12-17(5-2)20(3,18)19/h4-12H2,1-3H3,(H,14,15)
InChIKeyOGFQLKJNHINSMA-UHFFFAOYSA-N
MW304.46 g/mol
LogP0.72
Rot. Bonds7

About N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide

N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide (PubChem CID 110956756) has the molecular formula C13H28N4O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
PubChem CID110956756
Molecular FormulaC13H28N4O2S
Molecular Weight304.46 g/mol
Exact Mass304.19
IUPAC NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCCC1
InChIInChI=1S/C13H28N4O2S/c1-4-14-13(16-10-6-7-11-16)15-9-8-12-17(5-2)20(3,18)19/h4-12H2,1-3H3,(H,14,15)
InChIKeyOGFQLKJNHINSMA-UHFFFAOYSA-N
XLogP0.72
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.72
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

N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145493
4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 110960554
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220173
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726415
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218569
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 62363760
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955978
N-ethyl-N'-(5-methylhexyl)pyrrolidine-1-carboximidamide
CID 111790182
N-ethyl-N'-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolidine-1-carboximidamide
CID 110956270
N-ethyl-N'-[2-[ethyl(propyl)amino]ethyl]pyrrolidine-1-carboximidamide
CID 111833709

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide (CID 110956756) is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCCC1.
What is the InChIKey of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide?
The InChIKey is OGFQLKJNHINSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S/c1-4-14-13(16-10-6-7-11-16)15-9-8-12-17(5-2)20(3,18)19/h4-12H2,1-3H3,(H,14,15).
What are the key properties of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide?
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide has a molecular weight of 304.46 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110956756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).