methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C17H33N3O3 — CID 111253113

IUPACmethyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCCCOCCC/N=C(\NCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H33N3O3/c1-4-6-13-23-14-7-10-19-17(18-5-2)20-11-8-15(9-12-20)16(21)22-3/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyLZYXFXNTVMAXEL-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.04
Rot. Bonds9

About methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253113) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253113
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Namemethyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCCCOCCC/N=C(\NCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H33N3O3/c1-4-6-13-23-14-7-10-19-17(18-5-2)20-11-8-15(9-12-20)16(21)22-3/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyLZYXFXNTVMAXEL-UHFFFAOYSA-N
XLogP2.04
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253962
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
methyl 1-[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252282
methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254287
methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253211
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254473
ethyl 1-[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156540

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111253113) is methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCCCOCCC/N=C(\NCC)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is LZYXFXNTVMAXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-4-6-13-23-14-7-10-19-17(18-5-2)20-11-8-15(9-12-20)16(21)22-3/h15H,4-14H2,1-3H3,(H,18,19).
What are the key properties of methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).