N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C22H34N4O5 — CID 111300483

IUPACN-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H34N4O5/c1-3-23-22(24-16-17-6-7-18(31-14-12-27)20(15-17)29-2)26-10-8-25(9-11-26)21(28)19-5-4-13-30-19/h6-7,15,19,27H,3-5,8-14,16H2,1-2H3,(H,23,24)
InChIKeyLJQCLOMADXXQOE-UHFFFAOYSA-N
MW434.54 g/mol
LogP0.86
Rot. Bonds8

About N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300483) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300483
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC NameN-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H34N4O5/c1-3-23-22(24-16-17-6-7-18(31-14-12-27)20(15-17)29-2)26-10-8-25(9-11-26)21(28)19-5-4-13-30-19/h6-7,15,19,27H,3-5,8-14,16H2,1-2H3,(H,23,24)
InChIKeyLJQCLOMADXXQOE-UHFFFAOYSA-N
XLogP0.86
TPSA95.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 50.86
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'}

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Related Compounds

N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111209969
ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164502
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302262
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367189
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N-ethyl-N'-[(2-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301252
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300483) is N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is LJQCLOMADXXQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-3-23-22(24-16-17-6-7-18(31-14-12-27)20(15-17)29-2)26-10-8-25(9-11-26)21(28)19-5-4-13-30-19/h6-7,15,19,27H,3-5,8-14,16H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 434.54 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).