ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C16H26IN5O3 — CID 111087819

IUPACethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cccc(OC)n2)CC1.I
InChIInChI=1S/C16H25N5O3.HI/c1-3-24-16(22)21-9-7-12(8-10-21)20-15(17)18-11-13-5-4-6-14(19-13)23-2;/h4-6,12H,3,7-11H2,1-2H3,(H3,17,18,20);1H
InChIKeyNJQKMGGIXXCDHR-UHFFFAOYSA-N
MW463.32 g/mol
LogP1.73
Rot. Bonds5

About ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111087819) has the molecular formula C16H26IN5O3 and a molecular weight of 463.32 g/mol. Its IUPAC name is ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111087819
Molecular FormulaC16H26IN5O3
Molecular Weight463.32 g/mol
Exact Mass463.11
IUPAC Nameethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cccc(OC)n2)CC1.I
InChIInChI=1S/C16H25N5O3.HI/c1-3-24-16(22)21-9-7-12(8-10-21)20-15(17)18-11-13-5-4-6-14(19-13)23-2;/h4-6,12H,3,7-11H2,1-2H3,(H3,17,18,20);1H
InChIKeyNJQKMGGIXXCDHR-UHFFFAOYSA-N
XLogP1.73
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 51.73
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'}

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Related Compounds

ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044
ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162792
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111601159
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111070173
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111087819) is ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2cccc(OC)n2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is NJQKMGGIXXCDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3.HI/c1-3-24-16(22)21-9-7-12(8-10-21)20-15(17)18-11-13-5-4-6-14(19-13)23-2;/h4-6,12H,3,7-11H2,1-2H3,(H3,17,18,20);1H.
What are the key properties of ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 463.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111087819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).