ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C19H30IN3O4 — CID 110993118

IUPACethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H29N3O4.HI/c1-4-20-19(21-12-14-8-9-17(25-3)16(23)11-14)22-10-6-7-15(13-22)18(24)26-5-2;/h8-9,11,15,23H,4-7,10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyOQQNWAYOKMPMPT-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.76
Rot. Bonds6

About ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993118) has the molecular formula C19H30IN3O4 and a molecular weight of 491.37 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993118
Molecular FormulaC19H30IN3O4
Molecular Weight491.37 g/mol
Exact Mass491.13
IUPAC Nameethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H29N3O4.HI/c1-4-20-19(21-12-14-8-9-17(25-3)16(23)11-14)22-10-6-7-15(13-22)18(24)26-5-2;/h8-9,11,15,23H,4-7,10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyOQQNWAYOKMPMPT-UHFFFAOYSA-N
XLogP2.76
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994412
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994851
ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994586
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994587
ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993122
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442778
ethyl 1-[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995161

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993118) is ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is OQQNWAYOKMPMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4.HI/c1-4-20-19(21-12-14-8-9-17(25-3)16(23)11-14)22-10-6-7-15(13-22)18(24)26-5-2;/h8-9,11,15,23H,4-7,10,12-13H2,1-3H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).