methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate

C15H28N4O3 — CID 111254473

IUPACmethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCCNC(=O)C/N=C(\NCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H28N4O3/c1-4-8-17-13(20)11-18-15(16-5-2)19-9-6-12(7-10-19)14(21)22-3/h12H,4-11H2,1-3H3,(H,16,18)(H,17,20)
InChIKeyXMMQSESWNDHZMN-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.36
Rot. Bonds6

About methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254473) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254473
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Namemethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCCNC(=O)C/N=C(\NCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H28N4O3/c1-4-8-17-13(20)11-18-15(16-5-2)19-9-6-12(7-10-19)14(21)22-3/h12H,4-11H2,1-3H3,(H,16,18)(H,17,20)
InChIKeyXMMQSESWNDHZMN-UHFFFAOYSA-N
XLogP0.36
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
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

methyl 1-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254850
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N-ethyl-N'-[(1-methylcyclopropyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 119161269
methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252587
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
methyl 1-[N-ethyl-N'-(2-pyrazol-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255305
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253211
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254473) is methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate is CCCNC(=O)C/N=C(\NCC)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is XMMQSESWNDHZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-4-8-17-13(20)11-18-15(16-5-2)19-9-6-12(7-10-19)14(21)22-3/h12H,4-11H2,1-3H3,(H,16,18)(H,17,20).
What are the key properties of methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).