tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C20H38IN5O3 — CID 111930006

IUPACtert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C20H37N5O3.HI/c1-5-21-18(23-15-17(26)24-11-8-9-12-24)22-14-16-10-6-7-13-25(16)19(27)28-20(2,3)4;/h16H,5-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyHINJULJFPHJAKS-UHFFFAOYSA-N
MW523.46 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111930006) has the molecular formula C20H38IN5O3 and a molecular weight of 523.46 g/mol. Its IUPAC name is tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111930006
Molecular FormulaC20H38IN5O3
Molecular Weight523.46 g/mol
Exact Mass523.20
IUPAC Nametert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C20H37N5O3.HI/c1-5-21-18(23-15-17(26)24-11-8-9-12-24)22-14-16-10-6-7-13-25(16)19(27)28-20(2,3)4;/h16H,5-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyHINJULJFPHJAKS-UHFFFAOYSA-N
XLogP2.57
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110974142
tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111956393
tert-butyl 2-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110943891
1-ethyl-3-[(4-methylcyclohexyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
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tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
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tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl 2-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111605363
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110980602
tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111085931
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
1-(2-cyclohexylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111930006) is tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCC1CCCCN1C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is HINJULJFPHJAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O3.HI/c1-5-21-18(23-15-17(26)24-11-8-9-12-24)22-14-16-10-6-7-13-25(16)19(27)28-20(2,3)4;/h16H,5-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111930006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).