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

C21H35IN4O3 — CID 111156414

IUPACethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-4-22-21(24-15-11-18(12-16-24)20(27)28-5-2)23-13-6-7-14-25-17(3)9-8-10-19(25)26;/h8-10,18H,4-7,11-16H2,1-3H3,(H,22,23);1H
InChIKeyHBZAIEGKPMMXKO-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.80
Rot. Bonds8

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

ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156414) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156414
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Nameethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-4-22-21(24-15-11-18(12-16-24)20(27)28-5-2)23-13-6-7-14-25-17(3)9-8-10-19(25)26;/h8-10,18H,4-7,11-16H2,1-3H3,(H,22,23);1H
InChIKeyHBZAIEGKPMMXKO-UHFFFAOYSA-N
XLogP2.80
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.80
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-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156414) is ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is HBZAIEGKPMMXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-4-22-21(24-15-11-18(12-16-24)20(27)28-5-2)23-13-6-7-14-25-17(3)9-8-10-19(25)26;/h8-10,18H,4-7,11-16H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).