ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate

C20H31N3O2 — CID 110993561

IUPACethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCC(C)c2ccccc2)C1
InChIInChI=1S/C20H31N3O2/c1-4-25-19(24)18-11-8-14-23(15-18)20(21-3)22-13-12-16(2)17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H,21,22)
InChIKeyJFMXGYHDEXYWND-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.03
Rot. Bonds6

About ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993561) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993561
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nameethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCC(C)c2ccccc2)C1
InChIInChI=1S/C20H31N3O2/c1-4-25-19(24)18-11-8-14-23(15-18)20(21-3)22-13-12-16(2)17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H,21,22)
InChIKeyJFMXGYHDEXYWND-UHFFFAOYSA-N
XLogP3.03
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994785
ethyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995074
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993347
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994239
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993777
ethyl 1-[N-[2-(3-chlorophenyl)-2-methoxyethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 111499831
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate (CID 110993561) is ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCCC(C)c2ccccc2)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is JFMXGYHDEXYWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-25-19(24)18-11-8-14-23(15-18)20(21-3)22-13-12-16(2)17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H,21,22).
What are the key properties of ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).