N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide

C22H35N5O3 — CID 111981967

IUPACN-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H35N5O3/c1-3-23-22(24-16-20(28)18-7-6-8-19(15-18)30-2)27-13-11-25(12-14-27)17-21(29)26-9-4-5-10-26/h6-8,15,20,28H,3-5,9-14,16-17H2,1-2H3,(H,23,24)
InChIKeyROQHQVKDIKSGAB-UHFFFAOYSA-N
MW417.55 g/mol
LogP0.93
Rot. Bonds7

About N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide

N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (PubChem CID 111981967) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
PubChem CID111981967
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC NameN-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H35N5O3/c1-3-23-22(24-16-20(28)18-7-6-8-19(15-18)30-2)27-13-11-25(12-14-27)17-21(29)26-9-4-5-10-26/h6-8,15,20,28H,3-5,9-14,16-17H2,1-2H3,(H,23,24)
InChIKeyROQHQVKDIKSGAB-UHFFFAOYSA-N
XLogP0.93
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 50.93
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'}

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Related Compounds

N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111982375
N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111502548
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111980091
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090
2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111981930
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111503471
N-cyclopropyl-2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]acetamide
CID 111982239
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111981339
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367721
2-[4-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412169
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436095
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454002

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (CID 111981967) is N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is CCN/C(=N\CC(O)c1cccc(OC)c1)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The InChIKey is ROQHQVKDIKSGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-3-23-22(24-16-20(28)18-7-6-8-19(15-18)30-2)27-13-11-25(12-14-27)17-21(29)26-9-4-5-10-26/h6-8,15,20,28H,3-5,9-14,16-17H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide has a molecular weight of 417.55 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111981967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).