N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C21H30N6O — CID 111206824

IUPACN'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1COCC)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N6O/c1-3-22-20(25-16-18-8-5-6-9-19(18)17-28-4-2)26-12-14-27(15-13-26)21-23-10-7-11-24-21/h5-11H,3-4,12-17H2,1-2H3,(H,22,25)
InChIKeyZDSDJEUDJFMAQT-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.30
Rot. Bonds7

About N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111206824) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111206824
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1COCC)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N6O/c1-3-22-20(25-16-18-8-5-6-9-19(18)17-28-4-2)26-12-14-27(15-13-26)21-23-10-7-11-24-21/h5-11H,3-4,12-17H2,1-2H3,(H,22,25)
InChIKeyZDSDJEUDJFMAQT-UHFFFAOYSA-N
XLogP2.30
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205453
N-ethyl-N'-(naphthalen-1-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207780
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205820
N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205477
N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206054
N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207699
N-ethyl-N'-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206278
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960
N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205393
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144139
N-ethyl-N'-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205208

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111206824) is N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccccc1COCC)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is ZDSDJEUDJFMAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-3-22-20(25-16-18-8-5-6-9-19(18)17-28-4-2)26-12-14-27(15-13-26)21-23-10-7-11-24-21/h5-11H,3-4,12-17H2,1-2H3,(H,22,25).
What are the key properties of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 382.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111206824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).