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

C21H34N4O3 — CID 111156415

IUPACethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C21H34N4O3/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)
InChIKeyKZOOGXJJEZTBBN-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.18
Rot. Bonds8

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

ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156415) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156415
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nameethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C21H34N4O3/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)
InChIKeyKZOOGXJJEZTBBN-UHFFFAOYSA-N
XLogP2.18
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.18
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-ethyl-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-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156415) is ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is KZOOGXJJEZTBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/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).
What are the key properties of ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 2.18, 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 is sourced from PubChem (CID 111156415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).