ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H34IN5O2 — CID 111059784

IUPACethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCCN2CCCC2)CC1.I
InChIInChI=1S/C17H33N5O2.HI/c1-2-24-17(23)22-13-7-15(8-14-22)20-16(18)19-9-3-4-10-21-11-5-6-12-21;/h15H,2-14H2,1H3,(H3,18,19,20);1H
InChIKeyKIPYHARGRRAWSQ-UHFFFAOYSA-N
MW467.40 g/mol
LogP2.01
Rot. Bonds7

About ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111059784) has the molecular formula C17H34IN5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111059784
Molecular FormulaC17H34IN5O2
Molecular Weight467.40 g/mol
Exact Mass467.18
IUPAC Nameethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCCN2CCCC2)CC1.I
InChIInChI=1S/C17H33N5O2.HI/c1-2-24-17(23)22-13-7-15(8-14-22)20-16(18)19-9-3-4-10-21-11-5-6-12-21;/h15H,2-14H2,1H3,(H3,18,19,20);1H
InChIKeyKIPYHARGRRAWSQ-UHFFFAOYSA-N
XLogP2.01
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071044
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032942
ethyl 4-[[N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111023102
ethyl 4-[[N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111059073
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056779
ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111043418
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111059784) is ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCCCN2CCCC2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KIPYHARGRRAWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2.HI/c1-2-24-17(23)22-13-7-15(8-14-22)20-16(18)19-9-3-4-10-21-11-5-6-12-21;/h15H,2-14H2,1H3,(H3,18,19,20);1H.
What are the key properties of ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111059784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).