N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide

C21H36N4O3 — CID 111981339

IUPACN'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCN(CC(C)C)CC1
InChIInChI=1S/C21H36N4O3/c1-6-22-21(25-9-7-24(8-10-25)15-16(2)3)23-14-20(26)17-11-18(27-4)13-19(12-17)28-5/h11-13,16,20,26H,6-10,14-15H2,1-5H3,(H,22,23)
InChIKeySGPSMFNITYIZNE-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.98
Rot. Bonds8

About N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide

N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide (PubChem CID 111981339) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide
PubChem CID111981339
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCN(CC(C)C)CC1
InChIInChI=1S/C21H36N4O3/c1-6-22-21(25-9-7-24(8-10-25)15-16(2)3)23-14-20(26)17-11-18(27-4)13-19(12-17)28-5/h11-13,16,20,26H,6-10,14-15H2,1-5H3,(H,22,23)
InChIKeySGPSMFNITYIZNE-UHFFFAOYSA-N
XLogP1.98
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.98
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

2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111981930
N-cyclopropyl-2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]acetamide
CID 111982239
ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111979793
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443396
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111981967
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111502358
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111982375
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111327032
2-[4-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412169
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111980091
tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993333
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide (CID 111981339) is N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCN(CC(C)C)CC1.
What is the InChIKey of N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide?
The InChIKey is SGPSMFNITYIZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-6-22-21(25-9-7-24(8-10-25)15-16(2)3)23-14-20(26)17-11-18(27-4)13-19(12-17)28-5/h11-13,16,20,26H,6-10,14-15H2,1-5H3,(H,22,23).
What are the key properties of N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide?
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide has a molecular weight of 392.54 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111981339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).