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

C20H32N4O3 — CID 111155972

IUPACethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCCn2c(C)cccc2=O)CC1
InChIInChI=1S/C20H32N4O3/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)
InChIKeyABXURLJZRYVJGP-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.79
Rot. Bonds7

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

ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155972) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155972
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nameethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCCn2c(C)cccc2=O)CC1
InChIInChI=1S/C20H32N4O3/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)
InChIKeyABXURLJZRYVJGP-UHFFFAOYSA-N
XLogP1.79
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.79
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'}

Analyze ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

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?
The IUPAC name of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate (CID 111155972) is ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCCCn2c(C)cccc2=O)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ABXURLJZRYVJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/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).
What are the key properties of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 1.79, 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 is sourced from PubChem (CID 111155972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).