ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H35FIN5O2 — CID 111328517

IUPACethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1ccccc1F)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34FN5O2.HI/c1-4-23-20(25-17-11-15-27(16-12-17)21(28)29-5-2)24-13-8-14-26(3)19-10-7-6-9-18(19)22;/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyCSEHZXYFURGWCF-UHFFFAOYSA-N
MW535.45 g/mol
LogP3.45
Rot. Bonds8

About ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328517) has the molecular formula C21H35FIN5O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328517
Molecular FormulaC21H35FIN5O2
Molecular Weight535.45 g/mol
Exact Mass535.18
IUPAC Nameethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1ccccc1F)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34FN5O2.HI/c1-4-23-20(25-17-11-15-27(16-12-17)21(28)29-5-2)24-13-8-14-26(3)19-10-7-6-9-18(19)22;/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyCSEHZXYFURGWCF-UHFFFAOYSA-N
XLogP3.45
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.45
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'}

Analyze ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
4-ethoxy-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]piperidine-1-carboximidamide
CID 111959631
(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550159
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838356
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328392

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328517) is ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCCN(C)c1ccccc1F)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is CSEHZXYFURGWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O2.HI/c1-4-23-20(25-17-11-15-27(16-12-17)21(28)29-5-2)24-13-8-14-26(3)19-10-7-6-9-18(19)22;/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 535.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).