methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C17H32N4O2 — CID 111253211

IUPACmethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCN(CC)C1CC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H32N4O2/c1-4-18-17(19-10-13-20(5-2)15-6-7-15)21-11-8-14(9-12-21)16(22)23-3/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyKPZJZCKILSBESA-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.32
Rot. Bonds7

About methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253211) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253211
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Namemethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCN(CC)C1CC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H32N4O2/c1-4-18-17(19-10-13-20(5-2)15-6-7-15)21-11-8-14(9-12-21)16(22)23-3/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyKPZJZCKILSBESA-UHFFFAOYSA-N
XLogP1.32
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.32
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

N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956268
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254457
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994447
methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254287
(3R)-N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550264
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'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735228
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111253211) is methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCN(CC)C1CC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is KPZJZCKILSBESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-4-18-17(19-10-13-20(5-2)15-6-7-15)21-11-8-14(9-12-21)16(22)23-3/h14-15H,4-13H2,1-3H3,(H,18,19).
What are the key properties of methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).