ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H35IN6O2 — CID 111830686

IUPACethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC2CN(C)CCN2C)CC1.I
InChIInChI=1S/C17H34N6O2.HI/c1-5-25-17(24)23-8-6-14(7-9-23)20-16(18-2)19-12-15-13-21(3)10-11-22(15)4;/h14-15H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyMSERTOGZZKKJMU-UHFFFAOYSA-N
MW482.41 g/mol
LogP0.64
Rot. Bonds4

About ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111830686) has the molecular formula C17H35IN6O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111830686
Molecular FormulaC17H35IN6O2
Molecular Weight482.41 g/mol
Exact Mass482.19
IUPAC Nameethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC2CN(C)CCN2C)CC1.I
InChIInChI=1S/C17H34N6O2.HI/c1-5-25-17(24)23-8-6-14(7-9-23)20-16(18-2)19-12-15-13-21(3)10-11-22(15)4;/h14-15H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyMSERTOGZZKKJMU-UHFFFAOYSA-N
XLogP0.64
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328685
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330207
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111830686) is ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCC2CN(C)CCN2C)CC1.I.
What is the InChIKey of ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is MSERTOGZZKKJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O2.HI/c1-5-25-17(24)23-8-6-14(7-9-23)20-16(18-2)19-12-15-13-21(3)10-11-22(15)4;/h14-15H,5-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111830686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).