methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C15H31IN4O4S — CID 111254572

IUPACmethyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN(CCCN/C(=N\C)N1CCC(C(=O)OC)CC1)S(C)(=O)=O.I
InChIInChI=1S/C15H30N4O4S.HI/c1-5-19(24(4,21)22)10-6-9-17-15(16-2)18-11-7-13(8-12-18)14(20)23-3;/h13H,5-12H2,1-4H3,(H,16,17);1H
InChIKeyVZIDVAKVMOJGQP-UHFFFAOYSA-N
MW490.41 g/mol
LogP0.74
Rot. Bonds7

About methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254572) has the molecular formula C15H31IN4O4S and a molecular weight of 490.41 g/mol. Its IUPAC name is methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254572
Molecular FormulaC15H31IN4O4S
Molecular Weight490.41 g/mol
Exact Mass490.11
IUPAC Namemethyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN(CCCN/C(=N\C)N1CCC(C(=O)OC)CC1)S(C)(=O)=O.I
InChIInChI=1S/C15H30N4O4S.HI/c1-5-19(24(4,21)22)10-6-9-17-15(16-2)18-11-7-13(8-12-18)14(20)23-3;/h13H,5-12H2,1-4H3,(H,16,17);1H
InChIKeyVZIDVAKVMOJGQP-UHFFFAOYSA-N
XLogP0.74
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252677
methyl 1-[N-[4-(diethylamino)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253494
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164791
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252452
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154674
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477
methyl 1-[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255267
methyl 1-[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252633
2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486327
methyl 1-[N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252016

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254572) is methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN(CCCN/C(=N\C)N1CCC(C(=O)OC)CC1)S(C)(=O)=O.I.
What is the InChIKey of methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is VZIDVAKVMOJGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4S.HI/c1-5-19(24(4,21)22)10-6-9-17-15(16-2)18-11-7-13(8-12-18)14(20)23-3;/h13H,5-12H2,1-4H3,(H,16,17);1H.
What are the key properties of methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).