4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide

C23H33IN4O2 — CID 111184585

IUPAC4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC(C)C)cc1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-18(2)29-20-10-8-19(9-11-20)12-13-25-23(24-3)27-16-14-26(15-17-27)21-6-4-5-7-22(21)28;/h4-11,18,28H,12-17H2,1-3H3,(H,24,25);1H
InChIKeyWTSTYQHSBIJGPX-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.74
Rot. Bonds6

About 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111184585) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111184585
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC(C)C)cc1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-18(2)29-20-10-8-19(9-11-20)12-13-25-23(24-3)27-16-14-26(15-17-27)21-6-4-5-7-22(21)28;/h4-11,18,28H,12-17H2,1-3H3,(H,24,25);1H
InChIKeyWTSTYQHSBIJGPX-UHFFFAOYSA-N
XLogP3.74
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191
4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111185957
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 87012622
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
N',4-dimethyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111211183
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(3-methylbutoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111185927
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
N-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186120
4-(2-hydroxyphenyl)-N-[2-(2-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111503029
2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111184427
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184809

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111184585) is 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(OC(C)C)cc1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WTSTYQHSBIJGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-18(2)29-20-10-8-19(9-11-20)12-13-25-23(24-3)27-16-14-26(15-17-27)21-6-4-5-7-22(21)28;/h4-11,18,28H,12-17H2,1-3H3,(H,24,25);1H.
What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).