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

C22H31IN4O3 — CID 111243158

IUPACN-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(24-16-17-6-5-7-20(29-3)21(17)27)26-14-12-25(13-15-26)18-8-10-19(28-2)11-9-18;/h5-11,27H,4,12-16H2,1-3H3,(H,23,24);1H
InChIKeyKPLNYUXICRXXQQ-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.32
Rot. Bonds6

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

N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111243158) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111243158
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(24-16-17-6-5-7-20(29-3)21(17)27)26-14-12-25(13-15-26)18-8-10-19(28-2)11-9-18;/h5-11,27H,4,12-16H2,1-3H3,(H,23,24);1H
InChIKeyKPLNYUXICRXXQQ-UHFFFAOYSA-N
XLogP3.32
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185014
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111303507
N-ethyl-4-(3-methoxyphenyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290962
N-ethyl-4-(4-methoxyphenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111242137
N-ethyl-4-(4-methoxyphenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242929
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960742
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242263
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111242561
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111133563
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111243158) is N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KPLNYUXICRXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-4-23-22(24-16-17-6-5-7-20(29-3)21(17)27)26-14-12-25(13-15-26)18-8-10-19(28-2)11-9-18;/h5-11,27H,4,12-16H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.32, 6 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-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111243158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).