N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C22H32IN5O — CID 111185941

IUPACN-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccccc1)N(C)C)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H31N5O.HI/c1-23-22(24-17-20(25(2)3)18-9-5-4-6-10-18)27-15-13-26(14-16-27)19-11-7-8-12-21(19)28;/h4-12,20,28H,13-17H2,1-3H3,(H,23,24);1H
InChIKeyWCLXDTBSZXGBSI-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.01
Rot. Bonds5

About N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111185941) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111185941
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccccc1)N(C)C)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H31N5O.HI/c1-23-22(24-17-20(25(2)3)18-9-5-4-6-10-18)27-15-13-26(14-16-27)19-11-7-8-12-21(19)28;/h4-12,20,28H,13-17H2,1-3H3,(H,23,24);1H
InChIKeyWCLXDTBSZXGBSI-UHFFFAOYSA-N
XLogP3.01
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.01
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-(dimethylamino)-2-phenylethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111209926
4-(2-hydroxyphenyl)-N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111185212
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733246
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427759
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723708
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
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-phenylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111184535
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961581

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111185941) is N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccccc1)N(C)C)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WCLXDTBSZXGBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-23-22(24-17-20(25(2)3)18-9-5-4-6-10-18)27-15-13-26(14-16-27)19-11-7-8-12-21(19)28;/h4-12,20,28H,13-17H2,1-3H3,(H,23,24);1H.
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111185941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).