ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H37IN4O3 — CID 111157605

IUPACethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C20H36N4O3.HI/c1-4-17(24-13-7-8-18(24)25)9-12-22-20(21-5-2)23-14-10-16(11-15-23)19(26)27-6-3;/h16-17H,4-15H2,1-3H3,(H,21,22);1H
InChIKeyDXZFAWRSPDTBKH-UHFFFAOYSA-N
MW508.45 g/mol
LogP2.64
Rot. Bonds8

About ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111157605) has the molecular formula C20H37IN4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111157605
Molecular FormulaC20H37IN4O3
Molecular Weight508.45 g/mol
Exact Mass508.19
IUPAC Nameethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C20H36N4O3.HI/c1-4-17(24-13-7-8-18(24)25)9-12-22-20(21-5-2)23-14-10-16(11-15-23)19(26)27-6-3;/h16-17H,4-15H2,1-3H3,(H,21,22);1H
InChIKeyDXZFAWRSPDTBKH-UHFFFAOYSA-N
XLogP2.64
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 52.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperidine-1-carboximidamide;hydroiodide
CID 111958904
methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254100
ethyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157083
ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156848
ethyl 1-[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156540
ethyl 1-[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157951
ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111155708
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947384
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111149178
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515
ethyl 1-[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156264
ethyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155611

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111157605) is ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCC(CC)N1CCCC1=O)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is DXZFAWRSPDTBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3.HI/c1-4-17(24-13-7-8-18(24)25)9-12-22-20(21-5-2)23-14-10-16(11-15-23)19(26)27-6-3;/h16-17H,4-15H2,1-3H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111157605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).