ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H33IN4O2 — CID 110994586

IUPACethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-21-20(22-14-16-9-11-18(12-10-16)23(3)4)24-13-7-8-17(15-24)19(25)26-6-2;/h9-12,17H,5-8,13-15H2,1-4H3,(H,21,22);1H
InChIKeyPPCBHBXCZVAUPQ-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.11
Rot. Bonds6

About ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994586) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994586
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Nameethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-21-20(22-14-16-9-11-18(12-10-16)23(3)4)24-13-7-8-17(15-24)19(25)26-6-2;/h9-12,17H,5-8,13-15H2,1-4H3,(H,21,22);1H
InChIKeyPPCBHBXCZVAUPQ-UHFFFAOYSA-N
XLogP3.11
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994587
ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
ethyl 1-[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993230
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993122
ethyl 1-[N-ethyl-N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994712
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
ethyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994168
ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994412
ethyl 1-[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995161
(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994586) is ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)cc1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is PPCBHBXCZVAUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-5-21-20(22-14-16-9-11-18(12-10-16)23(3)4)24-13-7-8-17(15-24)19(25)26-6-2;/h9-12,17H,5-8,13-15H2,1-4H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).