ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C19H30N4O3 — CID 111157009

IUPACethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1cccnc1OCC)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C19H30N4O3/c1-4-20-19(22-14-16-8-7-11-21-17(16)25-5-2)23-12-9-15(10-13-23)18(24)26-6-3/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3,(H,20,22)
InChIKeyHHJHVLFKKZSMSF-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.22
Rot. Bonds7

About ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157009) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157009
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Nameethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1cccnc1OCC)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C19H30N4O3/c1-4-20-19(22-14-16-8-7-11-21-17(16)25-5-2)23-12-9-15(10-13-23)18(24)26-6-3/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3,(H,20,22)
InChIKeyHHJHVLFKKZSMSF-UHFFFAOYSA-N
XLogP2.22
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254680
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
(3R)-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551488
ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157885
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156271
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301837
methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254367
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145375
methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254366
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111157009) is ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1cccnc1OCC)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is HHJHVLFKKZSMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-4-20-19(22-14-16-8-7-11-21-17(16)25-5-2)23-12-9-15(10-13-23)18(24)26-6-3/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3,(H,20,22).
What are the key properties of ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).