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

C20H33IN4O3 — CID 111155971

IUPACethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCCn2c(C)cccc2=O)CC1.I
InChIInChI=1S/C20H32N4O3.HI/c1-4-27-19(26)17-10-14-23(15-11-17)20(21-3)22-12-5-6-13-24-16(2)8-7-9-18(24)25;/h7-9,17H,4-6,10-15H2,1-3H3,(H,21,22);1H
InChIKeyYQVXMHYBMSDOCZ-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.41
Rot. Bonds7

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

ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155971) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155971
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Nameethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCCn2c(C)cccc2=O)CC1.I
InChIInChI=1S/C20H32N4O3.HI/c1-4-27-19(26)17-10-14-23(15-11-17)20(21-3)22-12-5-6-13-24-16(2)8-7-9-18(24)25;/h7-9,17H,4-6,10-15H2,1-3H3,(H,21,22);1H
InChIKeyYQVXMHYBMSDOCZ-UHFFFAOYSA-N
XLogP2.41
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.41
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155971) is ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCCCCn2c(C)cccc2=O)CC1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is YQVXMHYBMSDOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-4-27-19(26)17-10-14-23(15-11-17)20(21-3)22-12-5-6-13-24-16(2)8-7-9-18(24)25;/h7-9,17H,4-6,10-15H2,1-3H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).