ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

C19H28ClN3O3 — CID 111499831

IUPACethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C19H28ClN3O3/c1-4-26-18(24)15-8-6-10-23(13-15)19(21-2)22-12-17(25-3)14-7-5-9-16(20)11-14/h5,7,9,11,15,17H,4,6,8,10,12-13H2,1-3H3,(H,21,22)
InChIKeyXXRQCWPKHZAAEA-UHFFFAOYSA-N
MW381.90 g/mol
LogP2.88
Rot. Bonds6

About ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 111499831) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID111499831
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Nameethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C19H28ClN3O3/c1-4-26-18(24)15-8-6-10-23(13-15)19(21-2)22-12-17(25-3)14-7-5-9-16(20)11-14/h5,7,9,11,15,17H,4,6,8,10,12-13H2,1-3H3,(H,21,22)
InChIKeyXXRQCWPKHZAAEA-UHFFFAOYSA-N
XLogP2.88
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994239
ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994312
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
ethyl 1-[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993425
ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995022
ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994635
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
(2R)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 96999494
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (CID 111499831) is ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCC(OC)c2cccc(Cl)c2)C1.
What is the InChIKey of ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is XXRQCWPKHZAAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-4-26-18(24)15-8-6-10-23(13-15)19(21-2)22-12-17(25-3)14-7-5-9-16(20)11-14/h5,7,9,11,15,17H,4,6,8,10,12-13H2,1-3H3,(H,21,22).
What are the key properties of ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 111499831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).