N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C15H33IN4O2S — CID 111145493

IUPACN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCCC(C)C1.I
InChIInChI=1S/C15H32N4O2S.HI/c1-5-16-15(18-11-7-9-14(3)13-18)17-10-8-12-19(6-2)22(4,20)21;/h14H,5-13H2,1-4H3,(H,16,17);1H
InChIKeyABMMLTGHPLMZJV-UHFFFAOYSA-N
MW460.43 g/mol
LogP1.97
Rot. Bonds7

About N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111145493) has the molecular formula C15H33IN4O2S and a molecular weight of 460.43 g/mol. Its IUPAC name is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111145493
Molecular FormulaC15H33IN4O2S
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCCC(C)C1.I
InChIInChI=1S/C15H32N4O2S.HI/c1-5-16-15(18-11-7-9-14(3)13-18)17-10-8-12-19(6-2)22(4,20)21;/h14H,5-13H2,1-4H3,(H,16,17);1H
InChIKeyABMMLTGHPLMZJV-UHFFFAOYSA-N
XLogP1.97
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144709
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726415
N-ethyl-N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144639
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3-methylpiperidine-1-carboximidamide
CID 111144884
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-methylpiperidine-1-carboximidamide
CID 111145450
N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 111145045
N-ethyl-N'-(5-methoxypentyl)-3-methylpiperidine-1-carboximidamide
CID 111144570
1-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493
N-ethyl-3-methyl-N'-[4-(2-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111145411
N'-(cyclopropylmethyl)-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144379

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111145493) is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ABMMLTGHPLMZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2S.HI/c1-5-16-15(18-11-7-9-14(3)13-18)17-10-8-12-19(6-2)22(4,20)21;/h14H,5-13H2,1-4H3,(H,16,17);1H.
What are the key properties of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 460.43 g/mol, XLogP of 1.97, 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]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111145493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).