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

C23H29IN6O — CID 111184689

IUPAC4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNc1ccc2ccccc2n1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C23H28N6O.HI/c1-24-23(29-16-14-28(15-17-29)20-8-4-5-9-21(20)30)26-13-12-25-22-11-10-18-6-2-3-7-19(18)27-22;/h2-11,30H,12-17H2,1H3,(H,24,26)(H,25,27);1H
InChIKeyVQFWUDOHRBAQRS-UHFFFAOYSA-N
MW532.43 g/mol
LogP3.37
Rot. Bonds5

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

4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111184689) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111184689
Molecular FormulaC23H29IN6O
Molecular Weight532.43 g/mol
Exact Mass532.14
IUPAC Name4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNc1ccc2ccccc2n1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C23H28N6O.HI/c1-24-23(29-16-14-28(15-17-29)20-8-4-5-9-21(20)30)26-13-12-25-22-11-10-18-6-2-3-7-19(18)27-22;/h2-11,30H,12-17H2,1H3,(H,24,26)(H,25,27);1H
InChIKeyVQFWUDOHRBAQRS-UHFFFAOYSA-N
XLogP3.37
TPSA76.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide
CID 111184690
N',4-dimethyl-N-[2-(quinolin-2-ylamino)ethyl]piperidine-1-carboximidamide
CID 111211199
4-ethoxy-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959216
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184853
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-hydroxyphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111185396
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111185104
4-(2-hydroxyphenyl)-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186227
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111184689) is 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCNc1ccc2ccccc2n1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VQFWUDOHRBAQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-24-23(29-16-14-28(15-17-29)20-8-4-5-9-21(20)30)26-13-12-25-22-11-10-18-6-2-3-7-19(18)27-22;/h2-11,30H,12-17H2,1H3,(H,24,26)(H,25,27);1H.
What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).