N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C21H28N4O3 — CID 111185014

IUPACN-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H28N4O3/c1-3-22-21(23-15-16-7-6-10-19(28-2)20(16)27)25-13-11-24(12-14-25)17-8-4-5-9-18(17)26/h4-10,26-27H,3,11-15H2,1-2H3,(H,22,23)
InChIKeyJXHVUTNXZLSROC-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.39
Rot. Bonds5

About N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111185014) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111185014
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H28N4O3/c1-3-22-21(23-15-16-7-6-10-19(28-2)20(16)27)25-13-11-24(12-14-25)17-8-4-5-9-18(17)26/h4-10,26-27H,3,11-15H2,1-2H3,(H,22,23)
InChIKeyJXHVUTNXZLSROC-UHFFFAOYSA-N
XLogP2.39
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243158
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111133563
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-methoxy-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111184434
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111184413
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111303507
N-ethyl-4-(2-hydroxyphenyl)-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184459
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
N-ethyl-4-(2-methoxyphenyl)-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 75420816
N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186095
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133868
N-ethyl-4-(2-hydroxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185985

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111185014) is N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cccc(OC)c1O)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is JXHVUTNXZLSROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-22-21(23-15-16-7-6-10-19(28-2)20(16)27)25-13-11-24(12-14-25)17-8-4-5-9-18(17)26/h4-10,26-27H,3,11-15H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 384.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111185014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).