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

C18H33IN4O3 — CID 111254100

IUPACmethyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCC(CCN/C(=N\C)N1CCC(C(=O)OC)CC1)N1CCCC1=O.I
InChIInChI=1S/C18H32N4O3.HI/c1-4-15(22-11-5-6-16(22)23)7-10-20-18(19-2)21-12-8-14(9-13-21)17(24)25-3;/h14-15H,4-13H2,1-3H3,(H,19,20);1H
InChIKeyRINMIUZLCYPHOB-UHFFFAOYSA-N
MW480.39 g/mol
LogP1.86
Rot. Bonds6

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

methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254100) has the molecular formula C18H33IN4O3 and a molecular weight of 480.39 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254100
Molecular FormulaC18H33IN4O3
Molecular Weight480.39 g/mol
Exact Mass480.16
IUPAC Namemethyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCC(CCN/C(=N\C)N1CCC(C(=O)OC)CC1)N1CCCC1=O.I
InChIInChI=1S/C18H32N4O3.HI/c1-4-15(22-11-5-6-16(22)23)7-10-20-18(19-2)21-12-8-14(9-13-21)17(24)25-3;/h14-15H,4-13H2,1-3H3,(H,19,20);1H
InChIKeyRINMIUZLCYPHOB-UHFFFAOYSA-N
XLogP1.86
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 51.86
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

ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157605
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111184728
1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110975976
4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111148441
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131071
methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252969
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477
methyl 1-[N-[4-(diethylamino)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253494
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
methyl 1-[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255267

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254100) is methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCC(CCN/C(=N\C)N1CCC(C(=O)OC)CC1)N1CCCC1=O.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is RINMIUZLCYPHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3.HI/c1-4-15(22-11-5-6-16(22)23)7-10-20-18(19-2)21-12-8-14(9-13-21)17(24)25-3;/h14-15H,4-13H2,1-3H3,(H,19,20);1H.
What are the key properties of methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).