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

C22H36N4O3 — CID 111157885

IUPACethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccccc1OCCN(C)C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H36N4O3/c1-5-23-22(26-13-11-18(12-14-26)21(27)28-6-2)24-17-19-9-7-8-10-20(19)29-16-15-25(3)4/h7-10,18H,5-6,11-17H2,1-4H3,(H,23,24)
InChIKeyPFQLVWSLCCTLIN-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.37
Rot. Bonds9

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

ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157885) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157885
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Nameethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccccc1OCCN(C)C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H36N4O3/c1-5-23-22(26-13-11-18(12-14-26)21(27)28-6-2)24-17-19-9-7-8-10-20(19)29-16-15-25(3)4/h7-10,18H,5-6,11-17H2,1-4H3,(H,23,24)
InChIKeyPFQLVWSLCCTLIN-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.37
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

N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955424
ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155888
ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156271
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252316
ethyl 1-[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156948
tert-butyl N-[1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729412
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386
N'-[(2-ethoxyphenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956764
ethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154913

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111157885) is ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1ccccc1OCCN(C)C)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is PFQLVWSLCCTLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-5-23-22(26-13-11-18(12-14-26)21(27)28-6-2)24-17-19-9-7-8-10-20(19)29-16-15-25(3)4/h7-10,18H,5-6,11-17H2,1-4H3,(H,23,24).
What are the key properties of ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 404.56 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).