ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C21H34IN3O5 — CID 110994412

IUPACethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C21H33N3O5.HI/c1-4-22-21(24-10-6-7-17(15-24)20(26)28-5-2)23-14-16-8-9-18(29-12-11-25)19(13-16)27-3;/h8-9,13,17,25H,4-7,10-12,14-15H2,1-3H3,(H,22,23);1H
InChIKeyPYIFQWOOJQADDT-UHFFFAOYSA-N
MW535.42 g/mol
LogP2.42
Rot. Bonds9

About ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994412) has the molecular formula C21H34IN3O5 and a molecular weight of 535.42 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994412
Molecular FormulaC21H34IN3O5
Molecular Weight535.42 g/mol
Exact Mass535.15
IUPAC Nameethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C21H33N3O5.HI/c1-4-22-21(24-10-6-7-17(15-24)20(26)28-5-2)23-14-16-8-9-18(29-12-11-25)19(13-16)27-3;/h8-9,13,17,25H,4-7,10-12,14-15H2,1-3H3,(H,22,23);1H
InChIKeyPYIFQWOOJQADDT-UHFFFAOYSA-N
XLogP2.42
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164502
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
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
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367189
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111209969
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994586
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994412) is ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is PYIFQWOOJQADDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5.HI/c1-4-22-21(24-10-6-7-17(15-24)20(26)28-5-2)23-14-16-8-9-18(29-12-11-25)19(13-16)27-3;/h8-9,13,17,25H,4-7,10-12,14-15H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 535.42 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).