ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide

C14H25IN4O2 — CID 111330091

IUPACethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
SMILESC#CC/N=C(\NCC)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C14H24N4O2.HI/c1-4-9-16-13(15-5-2)17-12-7-10-18(11-8-12)14(19)20-6-3;/h1,12H,5-11H2,2-3H3,(H2,15,16,17);1H
InChIKeyIUMBWXKIZRWZIV-UHFFFAOYSA-N
MW408.28 g/mol
LogP1.41
Rot. Bonds4

About ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111330091) has the molecular formula C14H25IN4O2 and a molecular weight of 408.28 g/mol. Its IUPAC name is ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111330091
Molecular FormulaC14H25IN4O2
Molecular Weight408.28 g/mol
Exact Mass408.10
IUPAC Nameethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
SMILESC#CC/N=C(\NCC)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C14H24N4O2.HI/c1-4-9-16-13(15-5-2)17-12-7-10-18(11-8-12)14(19)20-6-3;/h1,12H,5-11H2,2-3H3,(H2,15,16,17);1H
InChIKeyIUMBWXKIZRWZIV-UHFFFAOYSA-N
XLogP1.41
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329836
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838288
ethyl 4-[[N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329717
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328854
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide (CID 111330091) is ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide is C#CC/N=C(\NCC)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is IUMBWXKIZRWZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2.HI/c1-4-9-16-13(15-5-2)17-12-7-10-18(11-8-12)14(19)20-6-3;/h1,12H,5-11H2,2-3H3,(H2,15,16,17);1H.
What are the key properties of ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 408.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111330091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).