methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate

C19H36N4O2 — CID 111254915

IUPACmethyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(C)CN1CCCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H36N4O2/c1-4-20-19(23-12-8-17(9-13-23)18(24)25-3)21-14-16(2)15-22-10-6-5-7-11-22/h16-17H,4-15H2,1-3H3,(H,20,21)
InChIKeyKOLRUWVBJMEBEV-UHFFFAOYSA-N
MW352.52 g/mol
LogP1.96
Rot. Bonds6

About methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254915) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254915
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Namemethyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(C)CN1CCCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H36N4O2/c1-4-20-19(23-12-8-17(9-13-23)18(24)25-3)21-14-16(2)15-22-10-6-5-7-11-22/h16-17H,4-15H2,1-3H3,(H,20,21)
InChIKeyKOLRUWVBJMEBEV-UHFFFAOYSA-N
XLogP1.96
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 51.96
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-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155611
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
methyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253809
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111549702
methyl 1-[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254653
N-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444302
ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994867
N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448545
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252569

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate (CID 111254915) is methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(C)CN1CCCCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is KOLRUWVBJMEBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-4-20-19(23-12-8-17(9-13-23)18(24)25-3)21-14-16(2)15-22-10-6-5-7-11-22/h16-17H,4-15H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).