ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate

C22H30N4O3 — CID 111329200

IUPACethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCOc2cccc3ccccc23)CC1
InChIInChI=1S/C22H30N4O3/c1-3-28-22(27)26-14-11-18(12-15-26)25-21(23-2)24-13-16-29-20-10-6-8-17-7-4-5-9-19(17)20/h4-10,18H,3,11-16H2,1-2H3,(H2,23,24,25)
InChIKeyZQYRDXVWARXODO-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.00
Rot. Bonds6

About ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329200) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329200
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nameethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCOc2cccc3ccccc23)CC1
InChIInChI=1S/C22H30N4O3/c1-3-28-22(27)26-14-11-18(12-15-26)25-21(23-2)24-13-16-29-20-10-6-8-17-7-4-5-9-19(17)20/h4-10,18H,3,11-16H2,1-2H3,(H2,23,24,25)
InChIKeyZQYRDXVWARXODO-UHFFFAOYSA-N
XLogP3.00
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 4-[[N'-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111785169
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
1-cyclopropyl-2-methyl-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 110934292
ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
ethyl 4-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327589
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328158
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
ethyl 4-[[N'-methyl-N-(2-quinolin-8-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329525
ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329200) is ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCOc2cccc3ccccc23)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZQYRDXVWARXODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-28-22(27)26-14-11-18(12-15-26)25-21(23-2)24-13-16-29-20-10-6-8-17-7-4-5-9-19(17)20/h4-10,18H,3,11-16H2,1-2H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).