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

C20H33IN4O5 — CID 111164502

IUPACethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C20H32N4O5.HI/c1-4-21-19(23-8-10-24(11-9-23)20(26)28-5-2)22-15-16-6-7-17(29-13-12-25)18(14-16)27-3;/h6-7,14,25H,4-5,8-13,15H2,1-3H3,(H,21,22);1H
InChIKeySKPZODZHNANTKC-UHFFFAOYSA-N
MW536.41 g/mol
LogP1.92
Rot. Bonds8

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

ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164502) has the molecular formula C20H33IN4O5 and a molecular weight of 536.41 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164502
Molecular FormulaC20H33IN4O5
Molecular Weight536.41 g/mol
Exact Mass536.15
IUPAC Nameethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C20H32N4O5.HI/c1-4-21-19(23-8-10-24(11-9-23)20(26)28-5-2)22-15-16-6-7-17(29-13-12-25)18(14-16)27-3;/h6-7,14,25H,4-5,8-13,15H2,1-3H3,(H,21,22);1H
InChIKeySKPZODZHNANTKC-UHFFFAOYSA-N
XLogP1.92
TPSA95.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 51.92
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

N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994412
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 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300483
ethyl 4-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164294
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963218
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164502) is ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is SKPZODZHNANTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5.HI/c1-4-21-19(23-8-10-24(11-9-23)20(26)28-5-2)22-15-16-6-7-17(29-13-12-25)18(14-16)27-3;/h6-7,14,25H,4-5,8-13,15H2,1-3H3,(H,21,22);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).