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

C22H30N4O2 — CID 110959517

IUPAC4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O2/c1-3-23-22(24-16-19-9-10-21(28-2)20(27)15-19)26-13-11-25(12-14-26)17-18-7-5-4-6-8-18/h4-10,15,27H,3,11-14,16-17H2,1-2H3,(H,23,24)
InChIKeyNBKDSZHCDAJBOQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.68
Rot. Bonds6

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

4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 110959517) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID110959517
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O2/c1-3-23-22(24-16-19-9-10-21(28-2)20(27)15-19)26-13-11-25(12-14-26)17-18-7-5-4-6-8-18/h4-10,15,27H,3,11-14,16-17H2,1-2H3,(H,23,24)
InChIKeyNBKDSZHCDAJBOQ-UHFFFAOYSA-N
XLogP2.68
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110960104
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960742
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111327032
4-benzyl-N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959514
2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412096
N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378885
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983454
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963218
4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110959502
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442778
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111184413
4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959586

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide (CID 110959517) is 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is NBKDSZHCDAJBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-23-22(24-16-19-9-10-21(28-2)20(27)15-19)26-13-11-25(12-14-26)17-18-7-5-4-6-8-18/h4-10,15,27H,3,11-14,16-17H2,1-2H3,(H,23,24).
What are the key properties of 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide?
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 382.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110959517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).