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

C17H33IN4O2 — CID 111838324

IUPACethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCCC1CC1N/C(=N\CC)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C17H32N4O2.HI/c1-4-7-13-12-15(13)20-16(18-5-2)19-14-8-10-21(11-9-14)17(22)23-6-3;/h13-15H,4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyUIHLGUSMXZINDB-UHFFFAOYSA-N
MW452.38 g/mol
LogP2.97
Rot. Bonds6

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

ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111838324) has the molecular formula C17H33IN4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111838324
Molecular FormulaC17H33IN4O2
Molecular Weight452.38 g/mol
Exact Mass452.16
IUPAC Nameethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCCC1CC1N/C(=N\CC)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C17H32N4O2.HI/c1-4-7-13-12-15(13)20-16(18-5-2)19-14-8-10-21(11-9-14)17(22)23-6-3;/h13-15H,4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyUIHLGUSMXZINDB-UHFFFAOYSA-N
XLogP2.97
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 52.97
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'}

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Related Compounds

2-ethyl-1-(2-propylcyclopropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834508
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111330091
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111838324) is ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCCC1CC1N/C(=N\CC)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is UIHLGUSMXZINDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.HI/c1-4-7-13-12-15(13)20-16(18-5-2)19-14-8-10-21(11-9-14)17(22)23-6-3;/h13-15H,4-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 2.97, 6 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-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111838324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).