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

C23H34IN5O2 — CID 111185557

IUPACN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1OCCN(C)C)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C23H33N5O2.HI/c1-24-23(25-18-19-8-4-7-11-22(19)30-17-16-26(2)3)28-14-12-27(13-15-28)20-9-5-6-10-21(20)29;/h4-11,29H,12-18H2,1-3H3,(H,24,25);1H
InChIKeyHPMXGTLPNYGICE-UHFFFAOYSA-N
MW539.46 g/mol
LogP2.85
Rot. Bonds7

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

N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111185557) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111185557
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC NameN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1OCCN(C)C)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C23H33N5O2.HI/c1-24-23(25-18-19-8-4-7-11-22(19)30-17-16-26(2)3)28-14-12-27(13-15-28)20-9-5-6-10-21(20)29;/h4-11,29H,12-18H2,1-3H3,(H,24,25);1H
InChIKeyHPMXGTLPNYGICE-UHFFFAOYSA-N
XLogP2.85
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148873
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111242282
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958409
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186046
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(2-methylphenoxy)ethyl]piperazine-1-carboximidamide
CID 111184422
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133148
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133712
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743404
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732247
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184299
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185389
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148653

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111185557) is N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1OCCN(C)C)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HPMXGTLPNYGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-24-23(25-18-19-8-4-7-11-22(19)30-17-16-26(2)3)28-14-12-27(13-15-28)20-9-5-6-10-21(20)29;/h4-11,29H,12-18H2,1-3H3,(H,24,25);1H.
What are the key properties of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111185557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).