N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C23H33N5O — CID 111184874

IUPACN'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H33N5O/c1-4-24-23(25-17-19-8-7-9-20(16-19)18-26(2)3)28-14-12-27(13-15-28)21-10-5-6-11-22(21)29/h5-11,16,29H,4,12-15,17-18H2,1-3H3,(H,24,25)
InChIKeyXCKZPEDCGUKUEL-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.74
Rot. Bonds6

About N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111184874) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111184874
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC NameN'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H33N5O/c1-4-24-23(25-17-19-8-7-9-20(16-19)18-26(2)3)28-14-12-27(13-15-28)21-10-5-6-11-22(21)29/h5-11,16,29H,4,12-15,17-18H2,1-3H3,(H,24,25)
InChIKeyXCKZPEDCGUKUEL-UHFFFAOYSA-N
XLogP2.74
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.74
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'}

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Related Compounds

2-(dimethylamino)-N-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111185744
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
N-ethyl-4-(2-hydroxyphenyl)-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184592
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 111983865
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111184476
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N-ethyl-4-(2-hydroxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185985
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206794
N-ethyl-N'-(furan-2-ylmethyl)-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111186043
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111184413

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111184874) is N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is XCKZPEDCGUKUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-4-24-23(25-17-19-8-7-9-20(16-19)18-26(2)3)28-14-12-27(13-15-28)21-10-5-6-11-22(21)29/h5-11,16,29H,4,12-15,17-18H2,1-3H3,(H,24,25).
What are the key properties of N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 395.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111184874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).