methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C19H36N4O4 — CID 111255257

IUPACmethyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H36N4O4/c1-6-20-18(23-10-8-15(9-11-23)17(24)26-5)21-13-16(12-14(3)4)22-19(25)27-7-2/h14-16H,6-13H2,1-5H3,(H,20,21)(H,22,25)
InChIKeyUSIZSRVXCDCABI-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.00
Rot. Bonds8

About methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111255257) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111255257
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Namemethyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H36N4O4/c1-6-20-18(23-10-8-15(9-11-23)17(24)26-5)21-13-16(12-14(3)4)22-19(25)27-7-2/h14-16H,6-13H2,1-5H3,(H,20,21)(H,22,25)
InChIKeyUSIZSRVXCDCABI-UHFFFAOYSA-N
XLogP2.00
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110963732
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254915
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111928394
methyl 1-[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254653
methyl 1-[N'-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252801
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254473
ethyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155611
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111255257) is methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is USIZSRVXCDCABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-6-20-18(23-10-8-15(9-11-23)17(24)26-5)21-13-16(12-14(3)4)22-19(25)27-7-2/h14-16H,6-13H2,1-5H3,(H,20,21)(H,22,25).
What are the key properties of methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111255257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).